 ------------------------------------------------------------------------------

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                   The Cambridge Quantum Monte Carlo Code
                     Version: 2.6.378 (October 2010)

      Main Authors : R.J.Needs, M.D.Towler, N.D.Drummond and P.Lopez Rios

            Theory of Condensed Matter Group, Cavendish Laboratory,
               University of Cambridge, Cambridge, CB3 OHE, UK.

           CASINO web page: www.tcm.phy.cam.ac.uk/~mdt26/casino2.html

                     Current contact: mdt26 at cam.ac.uk

        No redistribution or modification without explicit permission.

 ------------------------------------------------------------------------------
 Started 2014/03/03 21:51:21.032

 Running in parallel on 128 processors.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  56
 NED (num down spin electrons)            :  56
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  blip
 INTERACTION (interaction type)           :  ewald
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  T
 NPCELLS (num primitive cells)            :  4
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 SINGLE_PRECISION_BLIPS                   :  F
 WRITE_BINARY_BLIPS (create bwfn.data.b*) :  T
 SPARSE                                   :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  128
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/Variance minimization input parameters
 ==========================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  0.1000
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  32000
 VMC_NCONFIG_WRITE (num configs to write) :  100
 VMC_NBLOCK (num VMC blocks)              :  1000
 VMC_EQUIL_NSTEP (num equil steps)        :  1000
 VMC_DECORR_PERIOD (length of inner loop) :  15
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  4
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  T
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  F

 Particles
 =========
 Particle name                 Charge        Mass         Spin   Type
 -------------------------------------------------------------------------
 1: Spin-up electron          -1.00000       1.0000000     0.5   Fermion
 2: Spin-down electron        -1.00000       1.0000000    -0.5   Fermion
 -------------------------------------------------------------------------

 Number of diffusion types : 1

 Single-particle groupings
 -------------------------
 Spin dep. 0 : (1,2) [F] [E]
 Spin dep. 1 : (1) (2)

 NB, partitions defining spin-[F]amilies and [E]quivalent particles flagged.

 Particle-pair groupings
 -----------------------
 Spin-pair dep. 0 : (1-1,1-2,2-2)
 Spin-pair dep. 1 : (1-1,2-2) (1-2)
 Spin-pair dep. 2 : (1-1) (1-2) (2-2)

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223

 Initialized from default seed on node 0   :  314159265

 Reading correlation.data
 ========================
 A Jastrow factor is present in correlation.data.
 No header is present in correlation.data.
 No version number supplied.

 Reading parameters.casl
 =======================
 File parameters.casl not present.

 No multideterminant/excitation data supplied.
 Using ground state defined in xwfn.data file.

 Reading nonlocalized blip wave function and associated data
 ===========================================================
 Memory required for blips on each CPU
 -------------------------------------
 Number of CPUs in each group                : 1
 Memory required on each CPU        (Mbytes) : 5

 Title: Casino file generated by castep2casino from Castep run entitled li2o2
 Generating code                           :  CASTEP
 Method                                    :  DFT
 DFT functional                            :  PBE
 Pseudopotential type                      :  unknown
 Plane-wave cutoff (au)                    : 22.050

 Number of k points                        : 2
 Max # bands per k point                   : 34
 Number of G vectors                       : 2425
 Blip grid                                 : 14 by 14 by 32
 Spin-polarized orbital data.

 DFT energy and components (au per primitive cell):
 Total energy                              : -63.4956439338
 Kinetic energy                            : 41.9094117817
 Local potential energy                    : 0.0000000000
 Non-local potential energy                : 0.0000000000
 Electron-electron energy                  : 0.0000000000
 Ion-ion energy                            : -43.5442365877

 Complex blip coefficients ==> calculation with K-POINTS.
 Single determinant :

 Det   1 spin   1    : ground state
 Det   1 spin   2    : ground state
 Det   1 coefficient :       1.00000000

 Pseudopotentials
 ================

 Ion type 1, atomic no 3, file=li_pp.data
 Title:  DF Pseudopotential in real space for Li

 Number of grid points                   :  1487
 Pseudo-charge                           :  1.0
 Local cutoff radius (au)                :  2.749800
 Non-local cutoff radius (au)            :  2.749800
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  -.9476949595E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.1521319746E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.3813095020E-05

 Ion type 2, atomic no 8, file=o_pp.data
 Title:  DF Pseudopotential in real space for O

 Number of grid points                   :  1561
 Pseudo-charge                           :  6.0
 Local cutoff radius (au)                :  1.147248
 Non-local cutoff radius (au)            :  1.147248
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  0.2880175900E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.5095187323E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.5095187323E-05

 Geometry derived from information in bwfn.data
 ==============================================

 Simulation cell : 3D periodic (supercell geometry)
 Primitive cells : 2 x 2 x 1 = 4

 Primitive cell lattice vectors (au)
 ------------------------------------------------------------------
               6.010013188836     0.000000000000     0.000000000000
              -3.005006594418     5.204823559604     0.000000000000
               0.000000000000     0.000000000000    14.557546851739

 Primitive cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
               1.045452831759     0.603592536349     0.000000000000
               0.000000000000     1.207185072698     0.000000000000
               0.000000000000     0.000000000000     0.431610172454

 Primitive cell volume                           0.455375470883E+03

 Simulation cell lattice vectors (au)
 ------------------------------------------------------------------
              12.020026377673     0.000000000000     0.000000000000
              -6.010013188836    10.409647119208     0.000000000000
               0.000000000000     0.000000000000    14.557546851739

 Simulation cell reciprocal lattice vectors (au)
 ------------------------------------------------------------------
               0.522726415880     0.301796268174     0.000000000000
               0.000000000000     0.603592536349     0.000000000000
               0.000000000000     0.000000000000     0.431610172454

 Simulation cell volume                          0.182150188353E+04
 Simulation cell Wigner-Seitz radius             0.601001272204E+01


 Atom Atno  Type  Position (fractional)            Position (Cartesian au)
 ------------------------------------------------------------------------------
    1   3   1     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000
    2   3   1     0.0000     0.0000     0.5000     0.0000     0.0000     7.2788
    3   3   1     0.0000     0.6667     0.2500     0.0000     3.4699     3.6394
    4   3   1     0.5000     0.6220     0.7500     3.0050     1.7349    10.9182
    5   8   2     0.0000     0.6667     0.6493     0.0000     3.4699     9.4524
    6   8   2     0.5000     0.6220     0.1493     3.0050     1.7349     2.1736
    7   8   2     0.5000     0.6220     0.3507     3.0050     1.7349     5.1052
    8   8   2     0.0000     0.6667     0.8507     0.0000     3.4699    12.3840
    9   3   1    -0.5000     0.7113     0.0000    -3.0050     5.2048     0.0000
   10   3   1    -0.5000     0.7113     0.5000    -3.0050     5.2048     7.2788
   11   3   1    -0.5000     1.3780     0.2500    -3.0050     8.6747     3.6394
   12   3   1     0.0000     1.3333     0.7500     0.0000     6.9398    10.9182
   13   8   2    -0.5000     1.3780     0.6493    -3.0050     8.6747     9.4524
   14   8   2     0.0000     1.3333     0.1493     0.0000     6.9398     2.1736
   15   8   2     0.0000     1.3333     0.3507     0.0000     6.9398     5.1052
   16   8   2    -0.5000     1.3780     0.8507    -3.0050     8.6747    12.3840
   17   3   1     1.0000     0.5774     0.0000     6.0100     0.0000     0.0000
   18   3   1     1.0000     0.5774     0.5000     6.0100     0.0000     7.2788
   19   3   1     1.0000     1.2440     0.2500     6.0100     3.4699     3.6394
   20   3   1     1.5000     1.1994     0.7500     9.0150     1.7349    10.9182
   21   8   2     1.0000     1.2440     0.6493     6.0100     3.4699     9.4524
   22   8   2     1.5000     1.1994     0.1493     9.0150     1.7349     2.1736
   23   8   2     1.5000     1.1994     0.3507     9.0150     1.7349     5.1052
   24   8   2     1.0000     1.2440     0.8507     6.0100     3.4699    12.3840
   25   3   1     0.5000     1.2887     0.0000     3.0050     5.2048     0.0000
   26   3   1     0.5000     1.2887     0.5000     3.0050     5.2048     7.2788
   27   3   1     0.5000     1.9553     0.2500     3.0050     8.6747     3.6394
   28   3   1     1.0000     1.9107     0.7500     6.0100     6.9398    10.9182
   29   8   2     0.5000     1.9553     0.6493     3.0050     8.6747     9.4524
   30   8   2     1.0000     1.9107     0.1493     6.0100     6.9398     2.1736
   31   8   2     1.0000     1.9107     0.3507     6.0100     6.9398     5.1052
   32   8   2     0.5000     1.9553     0.8507     3.0050     8.6747    12.3840

 Crystal appears to have inversion symmetry.

 Neighbour analysis turned off (NEIGHPRINT==0).


 Blip setup
 ==========

 Periodicity : 3
 Real blip orbitals will be used.

 K POINT ANALYSIS
   k    kx         ky         kz       use pair edge
   1  -0.261363   0.150898   0.000000   T    F    F
   2   0.261363   0.452694   0.000000   T    F    F

 Any k points with edge=F give rise to independent states at both k and -k.

 MAPPING ONTO UNIQUE K_S VECTOR:
  -0.26136321  0.15089813  0.00000000 (Cartesian a.u.)
  -0.50000000   0.50000000   0.00000000  (frac supercell reciprocal lattice vectors)

 INSULATING GROUND STATE DETECTED
 No. of occupied spin-up bands at each k point  : 14
 No. of occupied spin-down bands at each k point: 14

 Detailed band-occupancy information
 -----------------------------------
 K POINT 1  [( -0.261363,  0.150898,  0.000000)  -> away from BZ edge]
 Spin 1:
 Bands occupied at both k and -k: 1 2 3 4 5 6 7 8 9 10 11 12 13 14
 Highest occupied band energy: 0.1357193037794700
 Bands unoccupied at both k and -k: 15 16 17 18 19 20 21 22 23 24 25 26
 27 28 29 30 31 32 33 34
 Lowest unoccupied band energy: 0.2248132204635000
 Spin 2:
 Bands occupied at both k and -k: 1 2 3 4 5 6 7 8 9 10 11 12 13 14
 Highest occupied band energy: 0.1357193040228200
 Bands unoccupied at both k and -k: 15 16 17 18 19 20 21 22 23 24 25 26
 27 28 29 30 31 32 33 34
 Lowest unoccupied band energy: 0.2248132207905300

 K POINT 2  [(  0.261363,  0.452694,  0.000000)  -> away from BZ edge]
 Spin 1:
 Bands occupied at both k and -k: 1 2 3 4 5 6 7 8 9 10 11 12 13 14
 Highest occupied band energy: 0.1129295997592500
 Bands unoccupied at both k and -k: 15 16 17 18 19 20 21 22 23 24 25 26
 27 28 29 30 31 32 33 34
 Lowest unoccupied band energy: 0.2550841970445600
 Spin 2:
 Bands occupied at both k and -k: 1 2 3 4 5 6 7 8 9 10 11 12 13 14
 Highest occupied band energy: 0.1129295997599000
 Bands unoccupied at both k and -k: 15 16 17 18 19 20 21 22 23 24 25 26
 27 28 29 30 31 32 33 34
 Lowest unoccupied band energy: 0.2550841971684200

 Expectation values
 ==================
 None requested.

 Interactions
 ============
 Interaction type: Coulomb

 Setup 3D Ewald interaction.

 No. of G in reciprocal space sum   :  106
 No. of vectors in real space sum   :  27
 Maximum |G|^2 (au)                 :  0.85820338E-01
 Gamma^(1/2) = Gaussian half-width  :  0.22927049
 Electron self-image term (au)      :  -0.2285449903684122

 Ionic repulsion energy (au/primitive cell)
 ==========================================
 EIONION from file  : -43.544236587733
 Calculated EIONION : -43.544236593871

 Calculated and input nuclear repulsion energies agree.

 Jastrow factor
 ==============
 Reading Jastrow factor from correlation.data file.

 Title: Lithium peroxide, 2x2x1

 Truncation order                   :  2
 Local energy is discontinuous at cutoffs.

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  10
   Spin dependence                  :  1
   Using default cutoff length L_u.
   Cutoff             (optimizable) :  6.010006712029175E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  20
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  2
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  16
   The atoms are:
    1    2    3    4    9   10   11   12   17   18
   19   20   25   26   27   28
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  8
   Spin dependence                  :  1
   Using default cutoff length L_chi.
   Cutoff             (optimizable) :  4.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)
  SET 2:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  16
   The atoms are:
    5    6    7    8   13   14   15   16   21   22
   23   24   29   30   31   32
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  8
   Spin dependence                  :  1
   Using default cutoff length L_chi.
   Cutoff             (optimizable) :  4.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  2
  SET 1:
   Number of atoms in set           :  16
   The atoms are:
    1    2    3    4    9   10   11   12   17   18
   19   20   25   26   27   28
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  1
   Using default cutoff length L_f.
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)
  SET 2:
   Number of atoms in set           :  16
   The atoms are:
    5    6    7    8   13   14   15   16   21   22
   23   24   29   30   31   32
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  2
   Expansion order (N_f_ee)         :  2
   Spin dependence                       :  1
   Using default cutoff length L_f.
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Imposed symmetry and no-cusp constraints on gamma array.
 Checked that gamma array satisfies its constraints.
 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor in first VMC run.

 Non-local integration grids
 ===========================
 Ion type            :  1
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12

 Ion type            :  2
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12


 Setup complete.

 Writing parameters to correlation.out.0.

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 1
 =========================================================


 BEGIN VMC CALCULATION
 =====================

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          0
 2            0          1
 3            1          0
 4            0          1
 5            3          3
 6            3          3
 7            3          3
 8            3          3
 9            1          0
 10           0          1
 11           1          0
 12           0          1
 13           3          3
 14           3          3
 15           3          3
 16           3          3
 17           1          0
 18           0          1
 19           1          0
 20           0          1
 21           3          3
 22           3          3
 23           3          3
 24           3          3
 25           1          0
 26           0          1
 27           1          0
 28           0          1
 29           3          3
 30           3          3
 31           3          3
 32           3          3
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  2.8673E-01
 Done. [total CPU time: 4s]

 Kinetic energy check performed.
  Psi_S   - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

 =========================================================================
 In block : 1

 Acceptance ratio         (%)  =  49.8549
 Diffusion constant  (Bohr^2)  = 2.6023E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.199301138755
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.380897731898
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.092934346203
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.804970960508
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.035962276782
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.089210120981
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.686819199237
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.561646801474
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 2

 Acceptance ratio         (%)  =  49.9442
 Diffusion constant  (Bohr^2)  = 2.8332E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.166097981750
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.715404434186
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.617098033164
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.518791632141
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.337265822066
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.327768777829
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.536510751045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.871476151150
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 3

 Acceptance ratio         (%)  =  49.8935
 Diffusion constant  (Bohr^2)  = 2.7071E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.195383949175
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.025420409721
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.199452300428
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.373484191134
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.676567765025
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.893103796656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.203609208607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.633937646925
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 4

 Acceptance ratio         (%)  =  50.0535
 Diffusion constant  (Bohr^2)  = 2.2820E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.109901137734
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.537218709048
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.426746411482
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.316274113916
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.102883252911
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.997638597627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.151376939149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.050855088611
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 5

 Acceptance ratio         (%)  =  50.1260
 Diffusion constant  (Bohr^2)  = 2.5425E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.024681050401
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.835879988937
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.061926937276
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.287973885616
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.316324445467
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.094404657421
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.140592991106
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.729863888217
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 6

 Acceptance ratio         (%)  =  49.9670
 Diffusion constant  (Bohr^2)  = 2.4452E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.472395478363
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.681524164446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.818457619605
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.955391074764
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.609683048938
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.828787810575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.406041780646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.967570921133
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 7

 Acceptance ratio         (%)  =  49.9702
 Diffusion constant  (Bohr^2)  = 2.7009E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.995753081195
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.318791213445
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.044262337249
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.769733461053
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.770307700769
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.969327908317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.465890258773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.726254649687
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 8

 Acceptance ratio         (%)  =  49.8828
 Diffusion constant  (Bohr^2)  = 2.4160E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.663650090659
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.933815292044
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.265692275735
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.597569259425
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.053228788833
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.657926869687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.518797558452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.807641899933
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 9

 Acceptance ratio         (%)  =  49.8172
 Diffusion constant  (Bohr^2)  = 2.4189E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.083019387919
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.391739711783
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.237074860026
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.082410008270
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.930522505831
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.332043773025
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.844780858059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.582214579202
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 10

 Acceptance ratio         (%)  =  49.9702
 Diffusion constant  (Bohr^2)  = 2.6605E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.774212054146
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.958715846774
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.387858541155
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.817001235536
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.188691307049
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.174906605021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.800297224710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.436699312640
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 11

 Acceptance ratio         (%)  =  50.0577
 Diffusion constant  (Bohr^2)  = 2.6810E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.710109336406
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.825347315043
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.519288665597
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.213230016150
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.991220057578
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.027697091256
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.956625404889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.937708256055
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 12

 Acceptance ratio         (%)  =  50.0265
 Diffusion constant  (Bohr^2)  = 2.5103E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.367631636854
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.859060538537
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.523580064491
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.188099590445
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.682455581520
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.410782405114
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.022521506143
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.929283519509
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 13

 Acceptance ratio         (%)  =  49.8475
 Diffusion constant  (Bohr^2)  = 2.5675E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.271594052116
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.117222681511
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.769243912210
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.421265142909
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.844580139756
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.008062102843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.682236534355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.829594291756
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 14

 Acceptance ratio         (%)  =  50.0209
 Diffusion constant  (Bohr^2)  = 2.5969E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.035740969935
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.650551585738
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.116839855068
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          50.583128124398
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.142055961802
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.275269184109
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.026126550317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.608801404406
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 15

 Acceptance ratio         (%)  =  49.9475
 Diffusion constant  (Bohr^2)  = 2.6096E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.195827478178
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.292582970343
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.132327238364
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.972071506384
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.944173854650
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.372510085860
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.038260009999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.721576069489
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 16

 Acceptance ratio         (%)  =  49.9544
 Diffusion constant  (Bohr^2)  = 2.5099E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.306918598912
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.658299212330
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.663433953482
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.668568694635
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.420981217371
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.507764743702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.620912093608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.692166132535
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 17

 Acceptance ratio         (%)  =  49.6280
 Diffusion constant  (Bohr^2)  = 2.4985E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.056554144201
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.177674102180
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.615375837462
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.053077572745
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.689991652510
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.257617067181
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.527369368587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.579760648896
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 18

 Acceptance ratio         (%)  =  50.0149
 Diffusion constant  (Bohr^2)  = 2.5031E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.853249348928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.983634662808
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.735018382385
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.486402101963
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.292647417865
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.123009651320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.415601741754
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.999944672570
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 19

 Acceptance ratio         (%)  =  50.0293
 Diffusion constant  (Bohr^2)  = 2.4115E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.252763300074
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.814145205204
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.114526776656
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.414908348108
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.522671911408
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.679558496718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.758860446098
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.556630037972
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 20

 Acceptance ratio         (%)  =  50.2948
 Diffusion constant  (Bohr^2)  = 2.6454E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.536721163424
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.446189369070
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.933262689606
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.420336010142
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.438673938624
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.540947698714
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.897012287214
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.917390649876
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 21

 Acceptance ratio         (%)  =  50.0535
 Diffusion constant  (Bohr^2)  = 2.5226E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.651525788889
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.685294999422
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.284026123539
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.882757247656
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.792584194440
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.929832612814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.250597281886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.528180474632
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 22

 Acceptance ratio         (%)  =  50.1474
 Diffusion constant  (Bohr^2)  = 2.5203E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.876650792440
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.048119990877
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.051404322626
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.054688654374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.380534189446
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.888208368521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.006328630678
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.737586072711
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 23

 Acceptance ratio         (%)  =  50.2409
 Diffusion constant  (Bohr^2)  = 2.6087E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.540633942327
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.511747866363
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.194787693698
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.877827521033
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.508145214819
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.233628742162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.036614480922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.294840523941
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 24

 Acceptance ratio         (%)  =  49.9302
 Diffusion constant  (Bohr^2)  = 2.6723E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.945972753043
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.972236146968
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.849874282230
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.727512417491
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.373972306140
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.148535478579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.428579916684
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.906072131964
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 25

 Acceptance ratio         (%)  =  50.1349
 Diffusion constant  (Bohr^2)  = 2.8696E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.311028162833
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.000649564665
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.677922372685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.355195180704
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.767441133627
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.071806675629
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.514005524692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.674757715436
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 26

 Acceptance ratio         (%)  =  49.9828
 Diffusion constant  (Bohr^2)  = 2.7748E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.749433803748
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.003634370677
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.070511816531
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.137389262384
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.208831580554
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.282237128547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.393240169982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.902171460880
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 27

 Acceptance ratio         (%)  =  49.8907
 Diffusion constant  (Bohr^2)  = 2.4762E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.917593532794
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.849991115069
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.599110184458
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.348229253847
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.223348053992
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.008341062985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.687343445138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.455654328161
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 28

 Acceptance ratio         (%)  =  49.8740
 Diffusion constant  (Bohr^2)  = 2.5564E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.093606273778
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.742088585697
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.787524822774
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.832961059851
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.291458265604
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.590626045491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.018532317747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.136448006653
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 29

 Acceptance ratio         (%)  =  49.7800
 Diffusion constant  (Bohr^2)  = 2.5874E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.351359052779
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.139847008730
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.501567299483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.863287590236
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.946969467639
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.602386078837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.756151699555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.206796153079
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 30

 Acceptance ratio         (%)  =  50.1204
 Diffusion constant  (Bohr^2)  = 2.8143E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.768941092361
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.343957323191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.751953471781
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.159949620371
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.568661821681
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.146152972893
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.653870747981
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.939055953407
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 31

 Acceptance ratio         (%)  =  50.0195
 Diffusion constant  (Bohr^2)  = 2.5607E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.481394839379
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.305197797571
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.801365521117
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.297533244664
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.242356043079
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.875639409379
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.243076347668
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.125080895211
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 32

 Acceptance ratio         (%)  =  49.9721
 Diffusion constant  (Bohr^2)  = 2.6585E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.826745493885
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.367026017958
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.087065609423
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.807105200887
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.649534917973
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.026474459588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.180622947156
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.504613569596
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 33

 Acceptance ratio         (%)  =  49.8791
 Diffusion constant  (Bohr^2)  = 2.5206E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.081325667010
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.075185957878
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.236422155137
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.397658352396
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.612275031018
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.334365091646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.783905213235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.837265090571
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 34

 Acceptance ratio         (%)  =  49.6945
 Diffusion constant  (Bohr^2)  = 2.6193E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.856934236603
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.650346442590
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.868504540404
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.086662638219
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.963044085323
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.905217389785
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.649494506775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.781233031667
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 35

 Acceptance ratio         (%)  =  50.2065
 Diffusion constant  (Bohr^2)  = 2.5627E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.573268039261
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.406088692009
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.872624032752
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.339159373495
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.435120137399
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.892947770987
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.229736824799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.901668916413
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 36

 Acceptance ratio         (%)  =  50.1130
 Diffusion constant  (Bohr^2)  = 2.4007E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.117724447670
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.187815828964
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.821932141233
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.456048453503
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.761303682764
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.068069889722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.031428860200
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.202055287714
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 37

 Acceptance ratio         (%)  =  49.9205
 Diffusion constant  (Bohr^2)  = 2.6005E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.687567387600
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.323605605860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.009084875500
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.694564145141
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.466936399589
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.965032535414
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.771535913378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.339566978375
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 38

 Acceptance ratio         (%)  =  49.9805
 Diffusion constant  (Bohr^2)  = 2.5928E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.424145666153
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.174120148060
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.184531048313
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.194941948566
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.054029220342
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.749002256965
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.275014683341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.471983206034
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 39

 Acceptance ratio         (%)  =  49.9340
 Diffusion constant  (Bohr^2)  = 2.8682E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.832270098585
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.776015330806
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.506754928143
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.237494525480
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.064048835520
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.163631635103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.961279947917
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.733599477294
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 40

 Acceptance ratio         (%)  =  49.9419
 Diffusion constant  (Bohr^2)  = 2.7414E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.427023189924
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.095834412494
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.625666167633
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.155497922772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.978621008548
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.247177472796
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.042715584596
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.816917103252
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 41

 Acceptance ratio         (%)  =  50.0316
 Diffusion constant  (Bohr^2)  = 2.7113E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.329621625697
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.704705307682
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.652935375859
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.601165444035
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.490090339508
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.788342556389
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.348139592350
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.069706696453
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 42

 Acceptance ratio         (%)  =  50.1056
 Diffusion constant  (Bohr^2)  = 2.5739E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.077180759193
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.654386902904
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.954378811103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.254370719301
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.187331068226
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.284335884430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.249102685864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.777435733208
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 43

 Acceptance ratio         (%)  =  50.0749
 Diffusion constant  (Bohr^2)  = 2.5902E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.243603451831
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.887561387592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.757010820716
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.626460253841
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.586928245553
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.844634723872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.828080169295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.396517199870
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 44

 Acceptance ratio         (%)  =  49.7461
 Diffusion constant  (Bohr^2)  = 2.5923E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.381799962240
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.931425029655
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.965354232036
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.999283434417
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.768988398024
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.602890847927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.414970081722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.043090835771
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 45

 Acceptance ratio         (%)  =  49.7675
 Diffusion constant  (Bohr^2)  = 2.7307E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.451186712295
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.298234858836
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.010521771704
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.722808684572
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.205184977260
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.218071175926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.787510165967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.364254012781
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 46

 Acceptance ratio         (%)  =  50.0846
 Diffusion constant  (Bohr^2)  = 2.3285E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.927468811001
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.640294500799
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.897179941521
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.154065382243
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.023526717929
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.819596520771
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.683387868870
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.840264630170
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 47

 Acceptance ratio         (%)  =  49.9326
 Diffusion constant  (Bohr^2)  = 2.7517E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.806770351316
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.453088338139
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.214026525437
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.974964712735
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.715622095584
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.315355413037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.845026859678
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.814049351057
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 48

 Acceptance ratio         (%)  =  49.9572
 Diffusion constant  (Bohr^2)  = 2.5962E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.779767119519
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.355780673979
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.235344790922
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.114908907866
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.591311199627
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.877450183116
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.380723170293
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.911961787550
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 49

 Acceptance ratio         (%)  =  49.9586
 Diffusion constant  (Bohr^2)  = 2.7653E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.366336826058
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.388269986124
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.198764846698
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.009259707273
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.210370218311
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.864729635648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.562208849170
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.487108995212
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 50

 Acceptance ratio         (%)  =  49.6270
 Diffusion constant  (Bohr^2)  = 2.5292E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.018635919515
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.868409624343
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.824333484769
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.780257345195
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.342808949987
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.291252011356
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.338535829772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.704474868429
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 51

 Acceptance ratio         (%)  =  49.8828
 Diffusion constant  (Bohr^2)  = 2.7024E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.269821856506
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.575735096379
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.240756151457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.905777206535
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.301320359014
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.126620730663
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.060224659985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.632283570307
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 52

 Acceptance ratio         (%)  =  50.1186
 Diffusion constant  (Bohr^2)  = 2.5260E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.738629726864
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.864728358729
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          64.175134300336
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          86.485540241943
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.059121491722
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.893081102304
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.495718607059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.543516013033
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 53

 Acceptance ratio         (%)  =  49.8907
 Diffusion constant  (Bohr^2)  = 2.5709E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.460482913569
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.638284824672
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.813025440530
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.987766056388
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.554531144371
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.319265343939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.282673967692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.408877479382
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 54

 Acceptance ratio         (%)  =  49.8754
 Diffusion constant  (Bohr^2)  = 2.6550E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.004801173827
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.154938609197
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.220252796017
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.285566982837
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.615503189153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.335207903861
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.163418606084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.212707513070
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 55

 Acceptance ratio         (%)  =  49.8879
 Diffusion constant  (Bohr^2)  = 2.5362E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.440492884810
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.341553758182
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.355316134947
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.369078511713
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.237810049122
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.268940257920
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.724947406669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.218197099627
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 56

 Acceptance ratio         (%)  =  50.0544
 Diffusion constant  (Bohr^2)  = 2.4652E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.170541840099
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.432524742482
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.212744559377
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.992964376272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.058829988710
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.067245369336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.246364655862
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.120289297817
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 57

 Acceptance ratio         (%)  =  49.8279
 Diffusion constant  (Bohr^2)  = 2.6974E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.570727708522
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.239198060554
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.718675833600
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.198153606645
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.265689175206
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.550248221803
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.621489573946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.805552176937
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 58

 Acceptance ratio         (%)  =  49.9363
 Diffusion constant  (Bohr^2)  = 2.8200E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.873044323636
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.877729586249
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.457263484320
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.036797382391
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.206537316014
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.125070219220
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.586917271244
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.255309736010
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 59

 Acceptance ratio         (%)  =  50.0126
 Diffusion constant  (Bohr^2)  = 2.5927E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.234197122901
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.859180881030
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.760635315457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.662089749883
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.549141410060
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.045043994505
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.961379175721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.367193771156
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 60

 Acceptance ratio         (%)  =  50.0786
 Diffusion constant  (Bohr^2)  = 2.7010E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.927183879472
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.105863246680
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.085965644276
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.066068041872
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.488810532281
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.820415987003
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.189730067163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.880503547879
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 61

 Acceptance ratio         (%)  =  50.0493
 Diffusion constant  (Bohr^2)  = 2.5037E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.041284093448
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.956181381362
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.311923808418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.667666235474
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.453228880940
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.053609565997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.425294740991
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.918456294054
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 62

 Acceptance ratio         (%)  =  49.9377
 Diffusion constant  (Bohr^2)  = 2.6130E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.443362254094
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.071618773155
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.079991630184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.088364487214
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.970744433378
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.335120575498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.700203540047
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.394338531171
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 63

 Acceptance ratio         (%)  =  49.8712
 Diffusion constant  (Bohr^2)  = 2.6711E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.971491081987
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.839256099489
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.064935278908
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.290614458328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.266510587605
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.008001692615
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.117748939387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.843236659167
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 64

 Acceptance ratio         (%)  =  49.9265
 Diffusion constant  (Bohr^2)  = 2.7170E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.536247494112
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.816343720098
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.578343490166
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.340343260234
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.808354620339
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.951864838654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.712634270489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.952414811495
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 65

 Acceptance ratio         (%)  =  49.8624
 Diffusion constant  (Bohr^2)  = 2.8041E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.486277087939
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.073449563020
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.939347066642
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.805244570264
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.015490057088
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.944317570202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.785965484164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.826157856874
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 66

 Acceptance ratio         (%)  =  50.1158
 Diffusion constant  (Bohr^2)  = 2.5917E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.023129272466
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.823213086946
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.912049282580
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.000885478215
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.302105765541
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.034939949117
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.389681658137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.052635943480
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 67

 Acceptance ratio         (%)  =  50.0618
 Diffusion constant  (Bohr^2)  = 2.7043E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.826781139185
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.926079298060
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.224735435756
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.523391573452
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.208623843374
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.095185255013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.731346224400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.427537126013
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 68

 Acceptance ratio         (%)  =  49.9140
 Diffusion constant  (Bohr^2)  = 2.7255E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.842873396303
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.005255474511
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.352069432651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.698883390790
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.303892276943
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.328006291623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.778186485213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.146287916647
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 69

 Acceptance ratio         (%)  =  50.1116
 Diffusion constant  (Bohr^2)  = 2.6717E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.022443423893
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.064403047704
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.086776828169
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.109150608633
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.542609877726
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.298306147289
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.835784318179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.994868293164
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 70

 Acceptance ratio         (%)  =  49.8647
 Diffusion constant  (Bohr^2)  = 2.5820E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.321514733510
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.568295137163
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.712189238150
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.856083339138
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.345573276802
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.880473707123
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.093355650460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.867308666534
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 71

 Acceptance ratio         (%)  =  49.9456
 Diffusion constant  (Bohr^2)  = 2.3386E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.198984528417
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.662933722056
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.416102133645
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.169270545234
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.317681656602
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.052772383481
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.041941303687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.671487263604
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 72

 Acceptance ratio         (%)  =  50.0711
 Diffusion constant  (Bohr^2)  = 2.5684E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.170790832543
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.294689859934
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.922640685335
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.550591510736
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.921244098606
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.258992851417
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.028217587988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.847980637965
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 73

 Acceptance ratio         (%)  =  49.9223
 Diffusion constant  (Bohr^2)  = 2.4612E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.082028757160
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.252595993531
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.761441734920
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.270287476309
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.790388156820
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.416167337547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.057559919686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.851004425319
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 74

 Acceptance ratio         (%)  =  49.9498
 Diffusion constant  (Bohr^2)  = 2.7693E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.537241390158
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.169039737978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.456363648662
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.743687559346
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.162044534265
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.023561795794
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.385555720597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.199949390538
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 75

 Acceptance ratio         (%)  =  49.9609
 Diffusion constant  (Bohr^2)  = 2.4219E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.501999139195
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.986759787625
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.850933975048
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.715108162472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.944522332949
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.257934671194
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.245505740825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.043048736682
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 76

 Acceptance ratio         (%)  =  49.8131
 Diffusion constant  (Bohr^2)  = 2.5794E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.675633640186
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.088116312376
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.458486078151
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.828855843927
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.219513358691
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.511058882001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.620562572430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.889990331737
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 77

 Acceptance ratio         (%)  =  49.9586
 Diffusion constant  (Bohr^2)  = 2.3929E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.326781808439
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.046421470904
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.426605429792
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.806789388680
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.828966685473
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.925277124823
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.059282295508
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.305038485213
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 78

 Acceptance ratio         (%)  =  50.0051
 Diffusion constant  (Bohr^2)  = 2.6316E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.565798057182
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.148442508084
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.316908749135
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.485374990186
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.170003971396
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.786576863651
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.988485549045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.031904713998
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 79

 Acceptance ratio         (%)  =  50.0851
 Diffusion constant  (Bohr^2)  = 2.5675E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.714291970956
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.065949568001
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.066628905172
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.067308242343
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.236004945087
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.994696895405
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.448431897611
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.217730057119
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 80

 Acceptance ratio         (%)  =  49.9326
 Diffusion constant  (Bohr^2)  = 2.8216E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.095070304825
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.092876224484
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.983265632315
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.873655040147
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.643709935438
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.216536063215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.055497774709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.195251776055
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 81

 Acceptance ratio         (%)  =  49.8851
 Diffusion constant  (Bohr^2)  = 2.6345E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.524198487517
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.338155715325
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.675283895020
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.012412074714
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.318117608972
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.995573552972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.242660067198
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.928968905254
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 82

 Acceptance ratio         (%)  =  50.0149
 Diffusion constant  (Bohr^2)  = 2.7386E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.511902814138
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.022594263321
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.835001920027
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.647409576733
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.990260483588
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.570577005391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.480305238505
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.919467749526
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 83

 Acceptance ratio         (%)  =  49.9628
 Diffusion constant  (Bohr^2)  = 2.4365E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.129356942299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.031133136957
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.789314581412
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.547496025866
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.616253485386
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.793149479411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.043167928413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.633764963616
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 84

 Acceptance ratio         (%)  =  49.8856
 Diffusion constant  (Bohr^2)  = 2.6081E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.116855765672
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.114826954469
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.606787143975
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.098747333481
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.687446126270
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.428186561923
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.058169049188
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.942536360995
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 85

 Acceptance ratio         (%)  =  49.8293
 Diffusion constant  (Bohr^2)  = 2.6014E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.691145097220
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.297890790590
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.408650300333
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.519409810076
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.444799293939
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.260258286587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.737227599089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.032170018562
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 86

 Acceptance ratio         (%)  =  49.9619
 Diffusion constant  (Bohr^2)  = 2.5423E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.404105388982
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.085048449380
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.397682350393
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.710316251406
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.944917244492
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.185224635345
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.472701981566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.342560101729
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 87

 Acceptance ratio         (%)  =  49.9470
 Diffusion constant  (Bohr^2)  = 2.7456E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.574435168543
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.171647291896
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.122410056989
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.073172822081
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.201845866569
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.029289042765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.585369436284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.354234526951
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 88

 Acceptance ratio         (%)  =  49.8712
 Diffusion constant  (Bohr^2)  = 2.7941E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.897118650858
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.020604050745
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.533549723199
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.046495395652
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.373486107732
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.302098310407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.044395165113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.368810746973
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 89

 Acceptance ratio         (%)  =  49.8382
 Diffusion constant  (Bohr^2)  = 2.5387E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.688204143513
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.953378481899
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.394317895580
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.835257309260
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.097346031541
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.992936364421
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.952030537825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.861748141862
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 90

 Acceptance ratio         (%)  =  49.8651
 Diffusion constant  (Bohr^2)  = 2.6586E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.233218819420
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.607720399549
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.029489484899
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.451258570248
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.296702625098
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.749693096284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.000837478497
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.954441757115
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 91

 Acceptance ratio         (%)  =  50.1683
 Diffusion constant  (Bohr^2)  = 2.5871E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.272451521792
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.575995390033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.079783361294
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.583571332555
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.304210317954
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.052023302171
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.035507479312
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.679273859188
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 92

 Acceptance ratio         (%)  =  50.0405
 Diffusion constant  (Bohr^2)  = 2.2785E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.539641090321
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.439752349560
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.711068676273
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.982385002985
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.435156846011
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.089555751425
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.294114291901
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.769401694465
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 93

 Acceptance ratio         (%)  =  49.9158
 Diffusion constant  (Bohr^2)  = 2.6464E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.833179256238
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.108770135676
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.349112555085
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.589454974494
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.397712798043
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.648843204864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.195750463198
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.149194460291
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 94

 Acceptance ratio         (%)  =  49.8977
 Diffusion constant  (Bohr^2)  = 2.6068E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.503099251333
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.640797354619
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.167190988852
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.693584623084
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.599660012082
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.399440325174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.930462103972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.931361766717
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 95

 Acceptance ratio         (%)  =  50.0042
 Diffusion constant  (Bohr^2)  = 2.8161E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.172126120709
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.200345483586
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.708332853460
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.216320223334
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.828235010424
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.952023491531
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.393660699360
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.613402197405
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 96

 Acceptance ratio         (%)  =  50.0042
 Diffusion constant  (Bohr^2)  = 2.8057E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.105744525078
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.493381697744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.031775964474
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.570170231205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.054889628951
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.577654719617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.292581372869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.660037024301
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 97

 Acceptance ratio         (%)  =  49.7921
 Diffusion constant  (Bohr^2)  = 2.7559E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.317847824189
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.540545861639
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.532677726338
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.524809591038
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.314157091957
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.858983354407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.710519068658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.537378622294
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 98

 Acceptance ratio         (%)  =  49.8758
 Diffusion constant  (Bohr^2)  = 2.4831E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.361437075099
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.199979490785
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.425534827098
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.651090163411
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.017179972013
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.179669421950
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.035016056678
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.838166662715
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 99

 Acceptance ratio         (%)  =  49.7042
 Diffusion constant  (Bohr^2)  = 2.4962E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.304819773907
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.400327396973
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.980668574326
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.561009751680
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.160910577010
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.722893796080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.450409669869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.566605296779
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 100

 Acceptance ratio         (%)  =  49.8238
 Diffusion constant  (Bohr^2)  = 2.3299E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.730708007677
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.401816779147
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.737429926132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.073043073118
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.588288192953
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.469812599220
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.895766949899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.837666157725
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 101

 Acceptance ratio         (%)  =  49.8717
 Diffusion constant  (Bohr^2)  = 2.5275E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.724003384358
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.269971189638
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.974911922086
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.679852654533
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.449737980126
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.273418936433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.370060745992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.646903829433
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 102

 Acceptance ratio         (%)  =  49.9233
 Diffusion constant  (Bohr^2)  = 2.6822E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.215148678430
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.802945342719
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.655194513316
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.507443683914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.473857427279
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.350715664827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.953842881003
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.129269788897
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 103

 Acceptance ratio         (%)  =  50.0219
 Diffusion constant  (Bohr^2)  = 2.5607E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.147340388611
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.868440029120
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.129219165252
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.389998301383
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.471543823861
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.010252732452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.021052912201
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.539256355887
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 104

 Acceptance ratio         (%)  =  50.0605
 Diffusion constant  (Bohr^2)  = 2.7269E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.637330795307
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.086011527163
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.032963315195
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.979915103227
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.179105728599
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.380291550324
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.902666494597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.343269215674
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 105

 Acceptance ratio         (%)  =  49.8340
 Diffusion constant  (Bohr^2)  = 2.5770E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.111634797857
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.881600081265
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.728323187345
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.575046293425
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.448998285251
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.053216257639
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.975444163789
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.473229620899
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 106

 Acceptance ratio         (%)  =  49.9568
 Diffusion constant  (Bohr^2)  = 2.5293E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.319611556403
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.687404751529
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.965328749794
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.243252748059
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.462779714062
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.897274772748
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.499578093189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.139523606379
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 107

 Acceptance ratio         (%)  =  49.9437
 Diffusion constant  (Bohr^2)  = 2.4540E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.129708094541
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.288268228197
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.351490328585
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.414712428973
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.873739728868
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.842446614043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.444818907671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.728632564760
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 108

 Acceptance ratio         (%)  =  50.0977
 Diffusion constant  (Bohr^2)  = 2.6361E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.489036685869
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.249051346242
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.672905125828
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.096758905413
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.193851438240
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.677871628594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.510428066879
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.638705000045
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 109

 Acceptance ratio         (%)  =  50.0409
 Diffusion constant  (Bohr^2)  = 2.5706E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.249904779695
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.220564476619
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.272939193784
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.325313910949
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.926232662443
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.057694256011
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.209829058051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.225902139596
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 110

 Acceptance ratio         (%)  =  49.8289
 Diffusion constant  (Bohr^2)  = 2.7035E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.913640811346
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.593284067381
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.234632623297
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.875981179213
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.962688284856
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.869499210706
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.797209085551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.965021589990
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 111

 Acceptance ratio         (%)  =  49.9874
 Diffusion constant  (Bohr^2)  = 2.7628E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.870907395868
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.830284538862
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.989935678566
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.149586818270
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.156955340859
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.632011575853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.702088440683
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.913121523972
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 112

 Acceptance ratio         (%)  =  50.0140
 Diffusion constant  (Bohr^2)  = 2.5312E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.396253586180
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.995740958214
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.355920373834
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.716099789454
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.847757950523
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.146878656164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.464653101830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.470016495143
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 113

 Acceptance ratio         (%)  =  49.9795
 Diffusion constant  (Bohr^2)  = 2.4730E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.401655684645
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.043200486699
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          73.819041792885
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =         106.594883099071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.900619577473
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.167179268090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.906635329164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.838836483602
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 114

 Acceptance ratio         (%)  =  49.8358
 Diffusion constant  (Bohr^2)  = 2.7250E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.562903819532
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.323134712507
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.174455169078
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.025775625650
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.341801938168
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.941333531490
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.045739293027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.762603823369
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 115

 Acceptance ratio         (%)  =  49.8447
 Diffusion constant  (Bohr^2)  = 2.5411E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.089139149899
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.664879489396
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.327483710847
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.990087932298
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.209782045424
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.565974446469
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.858006773186
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.082250281293
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 116

 Acceptance ratio         (%)  =  49.8368
 Diffusion constant  (Bohr^2)  = 2.6716E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.689942377900
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.276871406348
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.675863660162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.074855913975
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.422577190378
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.415643882969
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.473415617256
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.635194543909
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 117

 Acceptance ratio         (%)  =  49.8786
 Diffusion constant  (Bohr^2)  = 2.3467E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.859008653962
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.259551501384
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.717391212151
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.175230922918
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.574323561475
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.128180419369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.758498170136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.055994189291
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 118

 Acceptance ratio         (%)  =  49.8833
 Diffusion constant  (Bohr^2)  = 2.6666E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.062559665170
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.344010912308
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.739790942690
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.135570973073
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.862333983607
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.527657102243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.619687487605
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.229696401755
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 119

 Acceptance ratio         (%)  =  49.9693
 Diffusion constant  (Bohr^2)  = 2.7594E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.960613297038
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.144705405555
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.085770114627
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.026834823699
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.561082108722
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.936663481021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.984977662657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.487232072914
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 120

 Acceptance ratio         (%)  =  49.8089
 Diffusion constant  (Bohr^2)  = 2.8158E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.121593546957
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.482449827618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.174083548104
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.865717268589
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.059806780705
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.167280837372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.487842344144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.260754726067
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 121

 Acceptance ratio         (%)  =  49.9716
 Diffusion constant  (Bohr^2)  = 2.8717E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.999360410811
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.095251064380
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.160746993669
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          52.226242922958
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.550374881321
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.161312957721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.513752854379
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.802065015337
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 122

 Acceptance ratio         (%)  =  49.9516
 Diffusion constant  (Bohr^2)  = 2.6870E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -63.460399473449
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.314055485686
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.617589763743
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.921124041799
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -63.230218365265
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.202602166074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.642830717375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.210010186037
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 123

 Acceptance ratio         (%)  =  49.7359
 Diffusion constant  (Bohr^2)  = 2.6763E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.313662414304
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.470497969180
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.344160873955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.217823778731
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.239923789613
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.036638982001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.780756283853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.504193512240
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 124

 Acceptance ratio         (%)  =  49.8489
 Diffusion constant  (Bohr^2)  = 2.3643E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.189374743152
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.638642687604
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.520470990480
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.402299293355
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.283780836885
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.002502090295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.201479629994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.915196702814
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 125

 Acceptance ratio         (%)  =  50.0428
 Diffusion constant  (Bohr^2)  = 2.7278E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.242683760070
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.357621332726
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.718691437255
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.079761541783
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.056068498925
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.957303539529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.579441073241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.566069034787
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 126

 Acceptance ratio         (%)  =  49.9079
 Diffusion constant  (Bohr^2)  = 2.7261E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.099203729182
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.650812187611
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.316814956297
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.982817724983
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.205779322922
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.091182235964
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.252610001977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.955648443091
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 127

 Acceptance ratio         (%)  =  50.1493
 Diffusion constant  (Bohr^2)  = 2.7680E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.207763884580
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.955202352742
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.943502970366
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.931803587989
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.618729643452
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.293060962673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.375265562983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.463474956858
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 128

 Acceptance ratio         (%)  =  49.7698
 Diffusion constant  (Bohr^2)  = 2.5696E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.513259543722
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.927642492241
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.307375047543
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.687107602846
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.896665442092
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.432324950104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.341830795500
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.012840403304
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 129

 Acceptance ratio         (%)  =  49.9549
 Diffusion constant  (Bohr^2)  = 2.4787E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.967782504575
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.745215637546
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.514323354314
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.283431071083
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.168761548249
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.019306684282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.140084320574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.952016088042
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 130

 Acceptance ratio         (%)  =  49.8935
 Diffusion constant  (Bohr^2)  = 2.4197E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.167895775721
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.458657276173
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.115847502917
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.773037729662
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.082316458023
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.361703243033
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.769016630426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.324996929370
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 131

 Acceptance ratio         (%)  =  49.8782
 Diffusion constant  (Bohr^2)  = 2.6344E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.338598520996
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.547737231757
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.066880066182
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.586022900608
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.342099158882
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.044298341586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.778401982570
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.392004482101
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 132

 Acceptance ratio         (%)  =  49.8349
 Diffusion constant  (Bohr^2)  = 2.6231E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.062049847353
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.812472680828
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.806478344234
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.800484007640
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.330285934310
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.151825769920
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.619151836208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.137040131978
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 133

 Acceptance ratio         (%)  =  49.8056
 Diffusion constant  (Bohr^2)  = 2.4928E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.209239288451
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.653971826469
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.069374778335
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.484777730201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.318974521050
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.695807261741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.737431759452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.722649976661
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 134

 Acceptance ratio         (%)  =  49.9521
 Diffusion constant  (Bohr^2)  = 2.9310E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.136773554356
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.030704008800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.942579255883
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.854454502966
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.623240969286
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.261882436287
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.920939948180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.035816542607
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 135

 Acceptance ratio         (%)  =  49.9837
 Diffusion constant  (Bohr^2)  = 2.5409E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.980992480829
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.045932350528
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.107023449562
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.168114548597
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.482688237487
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.562771089499
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.755640865551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.710181538565
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 136

 Acceptance ratio         (%)  =  50.0023
 Diffusion constant  (Bohr^2)  = 2.5185E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.485558075718
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.284732817707
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.735684940626
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.186637063545
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.226054299554
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.066873923600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.035156728709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.742228505555
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 137

 Acceptance ratio         (%)  =  49.9000
 Diffusion constant  (Bohr^2)  = 2.8347E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.789346400065
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.718537846391
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.968313862354
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.218089878318
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.963647652586
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.210651784318
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.022002137536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.847702700633
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 138

 Acceptance ratio         (%)  =  49.7731
 Diffusion constant  (Bohr^2)  = 2.5618E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.712552689271
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.952789503184
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.766507694222
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.580225885260
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.121105598585
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.195662528371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.712456647688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.395688520732
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 139

 Acceptance ratio         (%)  =  49.8075
 Diffusion constant  (Bohr^2)  = 2.4720E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.898771270219
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.693546503423
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.810726609177
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.927906714930
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.048081179771
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.974344722266
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.611068399034
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.588642496997
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 140

 Acceptance ratio         (%)  =  49.9967
 Diffusion constant  (Bohr^2)  = 2.3660E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.976270402041
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.150296741149
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.402251593347
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.654206445545
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.582330549319
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.310215323906
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.777561785079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.885015911854
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 141

 Acceptance ratio         (%)  =  50.0158
 Diffusion constant  (Bohr^2)  = 2.4866E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.838431809010
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.066651963979
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.286988004160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.507324044341
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.360847179119
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.193239892100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.810027304881
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.255940233663
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 142

 Acceptance ratio         (%)  =  50.0837
 Diffusion constant  (Bohr^2)  = 2.8084E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.490697125228
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.163506833255
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.785640870693
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.407774908130
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.109967364612
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.886641370127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.145013825802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.148405091063
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 143

 Acceptance ratio         (%)  =  49.9967
 Diffusion constant  (Bohr^2)  = 2.5336E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -60.948941877578
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.305249750869
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.215846917227
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.126444083586
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.709955034576
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.240588991450
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.048472529419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.097928503393
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 144

 Acceptance ratio         (%)  =  50.0233
 Diffusion constant  (Bohr^2)  = 2.5646E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.928822350692
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.669606830949
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.899280349427
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.128953867904
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.054192587771
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.181622309435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.965925789027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.730110891821
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 145

 Acceptance ratio         (%)  =  50.1618
 Diffusion constant  (Bohr^2)  = 2.4449E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.982535306351
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.295086588781
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.832609993599
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.370133398417
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.733385301261
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.111679698214
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.964211084530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.119146085055
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 146

 Acceptance ratio         (%)  =  50.0605
 Diffusion constant  (Bohr^2)  = 2.5249E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.769489386720
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.421544866200
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.008952020368
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.596359174536
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.646797659050
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.233006051232
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.640772655357
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.760968945076
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 147

 Acceptance ratio         (%)  =  49.8089
 Diffusion constant  (Bohr^2)  = 2.8177E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.274647958472
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.864197668656
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.631350297026
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.398502925395
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.594609033257
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.971859487066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.008755749413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.442287229090
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 148

 Acceptance ratio         (%)  =  50.1232
 Diffusion constant  (Bohr^2)  = 2.5724E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.326763740049
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.702970521725
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.806296937618
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.909623353511
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.485497667903
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.903967346290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.864874094541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.475409080348
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 149

 Acceptance ratio         (%)  =  49.7768
 Diffusion constant  (Bohr^2)  = 2.4690E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.951641567186
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.096065580770
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.775375875700
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.454686170630
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.503470554086
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.423455221052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.760919680376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.833993905238
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 150

 Acceptance ratio         (%)  =  49.8549
 Diffusion constant  (Bohr^2)  = 2.4571E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.963482266241
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.974438537364
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.658428423459
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.342418309554
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.393684209735
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.447332002728
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.938355944596
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.097339732133
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 151

 Acceptance ratio         (%)  =  49.9200
 Diffusion constant  (Bohr^2)  = 2.5208E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.219719860011
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.460083816199
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.925574116189
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.391064416179
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.135567082340
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.133656145199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.384584846827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.115361619288
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 152

 Acceptance ratio         (%)  =  49.9670
 Diffusion constant  (Bohr^2)  = 2.6875E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.554938834911
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.886963270823
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.182179793327
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.477396315831
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.897665511863
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.952827939945
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.746568303007
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.896074851199
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 153

 Acceptance ratio         (%)  =  50.0842
 Diffusion constant  (Bohr^2)  = 2.8061E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.034885635257
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.197290417336
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.416009689102
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.634728960868
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.687939458723
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.995899500808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.674300876633
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.990461917103
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 154

 Acceptance ratio         (%)  =  49.8717
 Diffusion constant  (Bohr^2)  = 2.4994E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.435786861123
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.421953209477
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.432585657236
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.443218104995
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.313503476729
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.515633893153
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.903121959367
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.073984589484
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 155

 Acceptance ratio         (%)  =  49.8633
 Diffusion constant  (Bohr^2)  = 2.5185E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.323043087265
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.101752317134
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.387606953335
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.673461589535
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.880558810529
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.120323079917
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.602497764971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.601615874525
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 156

 Acceptance ratio         (%)  =  49.8270
 Diffusion constant  (Bohr^2)  = 2.6181E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.226735563257
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.192174682099
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.704328498593
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.216482315087
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.874673651485
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.427665542726
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.342867268426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.040528074215
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 157

 Acceptance ratio         (%)  =  49.9475
 Diffusion constant  (Bohr^2)  = 2.5317E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.671608006837
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.196251739905
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.525108846527
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.853965953149
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.323623152872
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.224511322604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.972890847602
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.424756372126
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 158

 Acceptance ratio         (%)  =  49.8828
 Diffusion constant  (Bohr^2)  = 2.7101E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.315622058082
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.299830196789
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.225158687657
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.150487178524
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.071215661000
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.976225544609
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.328034698077
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.280593492468
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 159

 Acceptance ratio         (%)  =  49.8684
 Diffusion constant  (Bohr^2)  = 2.4782E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.953410696608
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.797457478367
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.102584914621
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.407712350876
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.206631581105
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.223623615023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.185396570481
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.755141374353
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 160

 Acceptance ratio         (%)  =  49.9089
 Diffusion constant  (Bohr^2)  = 2.5061E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.533295329251
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.702752671930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.864357645618
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.025962619307
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.691811407311
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.217835108399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.635968155332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.726321639623
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 161

 Acceptance ratio         (%)  =  50.2079
 Diffusion constant  (Bohr^2)  = 2.8788E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.352112222437
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.164638594833
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.212281664719
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.259924734605
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.972514223399
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.909955060750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.743201586324
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.860732302175
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 162

 Acceptance ratio         (%)  =  49.9056
 Diffusion constant  (Bohr^2)  = 2.5851E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.940189847560
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.604100059217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.983593021194
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.363085983171
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.000053312906
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.113003913552
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.548025024204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.434967797745
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 163

 Acceptance ratio         (%)  =  50.1079
 Diffusion constant  (Bohr^2)  = 2.7116E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.783032337507
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.813864815725
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.188540356995
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.563215898266
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.052660559361
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.928059766894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.848145916021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.867425589765
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 164

 Acceptance ratio         (%)  =  49.9330
 Diffusion constant  (Bohr^2)  = 2.7306E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.405563902729
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.160634052937
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.597045240132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.033456427328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.021961361795
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.307890408373
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.086505926247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.756654156079
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 165

 Acceptance ratio         (%)  =  49.8512
 Diffusion constant  (Bohr^2)  = 2.5916E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.770575346114
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.909768679410
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.092408018293
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.275047357176
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.136107431653
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.092545698382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.138686654152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.910033524117
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 166

 Acceptance ratio         (%)  =  49.8293
 Diffusion constant  (Bohr^2)  = 2.3422E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.237404021397
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.592987708121
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.990623415588
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.388259123055
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.286155135647
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.318768510832
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.349961502097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.745037855618
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 167

 Acceptance ratio         (%)  =  49.9307
 Diffusion constant  (Bohr^2)  = 2.4913E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.084231945338
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.147732456707
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.075985556358
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.004238656009
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.687727808174
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.129408356605
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.495916507994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.678780343216
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 168

 Acceptance ratio         (%)  =  49.9386
 Diffusion constant  (Bohr^2)  = 2.4739E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.837904657967
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.435967495583
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.000342420197
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.564717344811
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.729635559679
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.066777662105
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.905238220168
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.108824998383
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 169

 Acceptance ratio         (%)  =  50.0265
 Diffusion constant  (Bohr^2)  = 2.5320E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.144154018572
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.436838796652
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.512550359455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.588261922258
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.036756221354
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.306346745478
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.222578084430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.879475117598
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 170

 Acceptance ratio         (%)  =  49.9563
 Diffusion constant  (Bohr^2)  = 2.3548E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.656041310673
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.275506311067
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.046641909504
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.817777507941
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.387311027870
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.359548804830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.363509184368
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.616649351669
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 171

 Acceptance ratio         (%)  =  49.6317
 Diffusion constant  (Bohr^2)  = 2.7629E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.187523266242
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.965097744567
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.357024188277
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.748950631986
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.608384416938
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.131779445685
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.587869509940
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.847705647316
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 172

 Acceptance ratio         (%)  =  50.0093
 Diffusion constant  (Bohr^2)  = 2.4420E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.207283445807
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.327254169191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.040499880803
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.753745592415
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.990301021127
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.072753411020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.095139648284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.032085216137
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 173

 Acceptance ratio         (%)  =  49.9395
 Diffusion constant  (Bohr^2)  = 2.4915E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.716901930956
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.763301240578
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.547371542631
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.331441844683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.935966577662
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.209197740076
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.742659611841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.597495294103
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 174

 Acceptance ratio         (%)  =  49.8521
 Diffusion constant  (Bohr^2)  = 2.6060E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.638741051808
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.989746610848
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.586290576100
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.182834541351
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.084251068785
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.403960832608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.111099589269
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.622887687877
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 175

 Acceptance ratio         (%)  =  49.8958
 Diffusion constant  (Bohr^2)  = 2.4543E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.692230723354
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.237587539252
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.019204118742
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.800820698232
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.385581668735
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.477133496423
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.087732535987
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.225017370829
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 176

 Acceptance ratio         (%)  =  49.9405
 Diffusion constant  (Bohr^2)  = 2.6178E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.869220004867
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.099513833027
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.999364846810
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.899215860593
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.424497244023
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.867849093344
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.994229149260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.701882811893
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 177

 Acceptance ratio         (%)  =  50.1121
 Diffusion constant  (Bohr^2)  = 2.6157E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.419332602306
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.132064832787
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.243714914985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.355364997183
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.007160841223
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.219823756658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.065547448199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.838562850318
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 178

 Acceptance ratio         (%)  =  49.8730
 Diffusion constant  (Bohr^2)  = 2.7643E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.642564374705
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.318402471468
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.376997060161
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.435591648855
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.416730252302
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.612640197661
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.320839168067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.291468718104
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 179

 Acceptance ratio         (%)  =  49.9061
 Diffusion constant  (Bohr^2)  = 2.6093E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.208464752589
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.845746215217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.520763468459
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.195780721702
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.509974373935
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.461759809811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.583812619039
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.612078435293
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 180

 Acceptance ratio         (%)  =  49.9684
 Diffusion constant  (Bohr^2)  = 2.6065E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.446275647226
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.390540659319
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.705022835683
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.019505012047
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.292579712674
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.956801623279
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.839879497610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.590498161658
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 181

 Acceptance ratio         (%)  =  49.9493
 Diffusion constant  (Bohr^2)  = 2.5457E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.043497244710
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.742287208665
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.622216737048
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.502146265430
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.241547859504
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.127392815748
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.612010291725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.243069616474
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 182

 Acceptance ratio         (%)  =  50.0130
 Diffusion constant  (Bohr^2)  = 2.4846E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.769964033956
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.942625220546
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.377347854930
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.812070489314
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.168352660631
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.034141129729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.105178743420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.902684953060
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 183

 Acceptance ratio         (%)  =  49.8479
 Diffusion constant  (Bohr^2)  = 2.4244E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.476107489774
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          44.457340747191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          93.361745097005
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =         142.266149446820
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.389211643095
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.518871521982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.971988534113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.063905369037
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 184

 Acceptance ratio         (%)  =  49.7717
 Diffusion constant  (Bohr^2)  = 2.7315E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.384049238381
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.635264902157
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.557125354055
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.478985805952
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.475077546668
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.244486478112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.391883027019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.672319002240
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 185

 Acceptance ratio         (%)  =  49.7786
 Diffusion constant  (Bohr^2)  = 2.8107E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.197952497220
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.235777486979
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.398187455666
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.560597424352
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.889493390329
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.262252658298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.026794984594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.875048935968
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 186

 Acceptance ratio         (%)  =  49.7959
 Diffusion constant  (Bohr^2)  = 2.6024E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.160227133800
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.204716316571
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.959188218927
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.713660121283
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.820706856501
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.184107576637
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.205728235750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.200913802612
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 187

 Acceptance ratio         (%)  =  49.9512
 Diffusion constant  (Bohr^2)  = 2.6493E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.767565946933
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.349756693209
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.654079969672
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.958403246135
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.573086046271
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.923038034776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.044369537086
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.548245456039
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 188

 Acceptance ratio         (%)  =  49.9526
 Diffusion constant  (Bohr^2)  = 2.6807E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.187078323599
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.816577502148
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.802344184166
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.788110866184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.459419231876
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.791833559773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.028670802566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.777418010917
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 189

 Acceptance ratio         (%)  =  49.9112
 Diffusion constant  (Bohr^2)  = 2.5713E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.895865304950
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.858937304730
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.143922407497
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.428907510264
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.210566015809
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.855583605783
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.282953715075
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.216804093482
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 190

 Acceptance ratio         (%)  =  50.0474
 Diffusion constant  (Bohr^2)  = 2.4237E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.208831721613
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.662281322482
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.185462404676
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.708643486870
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.326876450224
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.863273572594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.268420273432
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.078270250615
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 191

 Acceptance ratio         (%)  =  49.8810
 Diffusion constant  (Bohr^2)  = 2.6337E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.333887341325
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.580429199182
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.859539807955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.138650416729
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.370079946636
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.715645197381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.863027089993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.777301945976
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 192

 Acceptance ratio         (%)  =  50.0512
 Diffusion constant  (Bohr^2)  = 2.5108E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.006979582348
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.371336884090
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.937343933312
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.503350982533
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.834079872567
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.119320714062
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.773054237359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.819653650730
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 193

 Acceptance ratio         (%)  =  49.9991
 Diffusion constant  (Bohr^2)  = 2.6913E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.602252134665
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.779038841485
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.631283569744
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.483528298002
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.837054382280
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.978216059922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.688173094202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.872902652000
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 194

 Acceptance ratio         (%)  =  49.8433
 Diffusion constant  (Bohr^2)  = 2.5399E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.040389714341
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.226659098404
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.085528607077
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.944398115750
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.722812218874
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.030347058332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.243267619565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.490108342359
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 195

 Acceptance ratio         (%)  =  49.9484
 Diffusion constant  (Bohr^2)  = 2.6286E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.060765204239
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.732280611453
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.550586186619
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.368891761785
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.248809221821
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.271470756528
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.912042287429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.391762309081
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 196

 Acceptance ratio         (%)  =  49.7786
 Diffusion constant  (Bohr^2)  = 2.5909E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.822652903819
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.039273261223
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.322000811737
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          50.604728362251
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.317689571171
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.058383936941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.480090184992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.104016676880
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 197

 Acceptance ratio         (%)  =  49.8289
 Diffusion constant  (Bohr^2)  = 2.4670E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.056381880928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.980086697733
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.838670930823
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.697255163914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.492231984790
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.968399788821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.874659413815
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.414027640204
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 198

 Acceptance ratio         (%)  =  50.0512
 Diffusion constant  (Bohr^2)  = 2.4925E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.600395592097
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.495558615432
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.009242312733
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.522926010034
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.551717613658
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.445728929090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.029409730219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.031963187471
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 199

 Acceptance ratio         (%)  =  49.8568
 Diffusion constant  (Bohr^2)  = 2.6195E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.119640431911
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.315208014676
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.103887540329
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.892567065982
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.890611852717
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.207390551821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.855570416014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.757568011476
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 200

 Acceptance ratio         (%)  =  50.1586
 Diffusion constant  (Bohr^2)  = 2.7234E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.738241141507
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.571006989872
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.806593247643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.042179505414
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.765011537508
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.000078992882
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.161991322384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.396900791994
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 201

 Acceptance ratio         (%)  =  49.9409
 Diffusion constant  (Bohr^2)  = 2.5404E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.663541001330
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.111240036564
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.600192438690
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.089144840815
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.230544444023
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.404184656722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.171947627955
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.537218527210
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 202

 Acceptance ratio         (%)  =  49.9047
 Diffusion constant  (Bohr^2)  = 2.5710E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.108933545619
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.847419269668
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.489104567823
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.130789865978
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.412116221417
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.205043944796
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.264977884112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.647817717899
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 203

 Acceptance ratio         (%)  =  50.1381
 Diffusion constant  (Bohr^2)  = 2.8103E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.401432611213
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.022959931225
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.473140684194
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.923321437163
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.880155948567
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.816869250632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.324774711155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.627749511956
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 204

 Acceptance ratio         (%)  =  49.7294
 Diffusion constant  (Bohr^2)  = 2.6156E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.165954075806
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.009383225561
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.519345214863
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.029307204165
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.631100707497
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.984252908770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.048984831549
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.433631215282
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 205

 Acceptance ratio         (%)  =  50.1758
 Diffusion constant  (Bohr^2)  = 2.5573E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.473634771622
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.722676129572
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.911981579255
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.101287028938
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.652074307323
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.755130914208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.751941623179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.344736401648
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 206

 Acceptance ratio         (%)  =  50.1479
 Diffusion constant  (Bohr^2)  = 2.5124E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.572316152176
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.330918383278
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.559613379226
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.788308375174
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.358997941583
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.449256278469
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.550971659138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.742717439085
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 207

 Acceptance ratio         (%)  =  50.1772
 Diffusion constant  (Bohr^2)  = 2.6153E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.800742721540
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.939585113468
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.131917863110
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.324250612751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.196091241137
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.397934599735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.207722336117
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.613696495245
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 208

 Acceptance ratio         (%)  =  50.0400
 Diffusion constant  (Bohr^2)  = 2.6992E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.481674302017
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.258577170928
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.208947902355
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.159318633783
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.196014879074
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.972888967941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.067394530656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.898490683642
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 209

 Acceptance ratio         (%)  =  50.3139
 Diffusion constant  (Bohr^2)  = 2.7533E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.993089864796
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.019186665299
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.939785832153
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.860384999008
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.468039936224
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.884011902036
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.524906353880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.172854515620
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 210

 Acceptance ratio         (%)  =  50.1749
 Diffusion constant  (Bohr^2)  = 2.5903E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.315414128604
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.308376348541
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.285195154197
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.262013959854
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.079553883274
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.090785018879
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.737960968886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.567622066732
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 211

 Acceptance ratio         (%)  =  49.9693
 Diffusion constant  (Bohr^2)  = 2.7349E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.825657760180
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.554335294528
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.269664242242
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.984993189955
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.835756460838
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.007086920230
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.493482292703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.650638911635
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 212

 Acceptance ratio         (%)  =  50.1074
 Diffusion constant  (Bohr^2)  = 2.6153E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.330971139113
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.322293057580
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.858183920884
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.394074784188
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.109027602822
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.086623138056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.742566333602
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.546915592725
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 213

 Acceptance ratio         (%)  =  49.9754
 Diffusion constant  (Bohr^2)  = 2.6501E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.887346738948
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.268554293484
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.582139643924
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.895724994363
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.611664438561
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.136707733563
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.789486175300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.041114003176
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 214

 Acceptance ratio         (%)  =  50.1646
 Diffusion constant  (Bohr^2)  = 2.7524E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.380672670469
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.884977123417
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.299387775529
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.713798427641
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.721413200015
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.069744046468
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.949579811016
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.158422564533
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 215

 Acceptance ratio         (%)  =  50.3302
 Diffusion constant  (Bohr^2)  = 2.7489E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.894762031459
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.845894850550
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.627772172569
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.409649494587
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.196420288139
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.179548861174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.910024560797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.534055411484
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 216

 Acceptance ratio         (%)  =  49.9870
 Diffusion constant  (Bohr^2)  = 2.5349E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.717841109955
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.770521899042
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.258044047162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.745566195283
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.944126415126
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.036440011737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.204886264074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.224319837210
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 217

 Acceptance ratio         (%)  =  50.0925
 Diffusion constant  (Bohr^2)  = 2.5372E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.100191348051
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.317443725118
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.812059875611
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.306676026104
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.873398479298
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.159399065116
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.301767432366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.268969887951
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 218

 Acceptance ratio         (%)  =  49.9795
 Diffusion constant  (Bohr^2)  = 2.6979E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.158010926416
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.082073330754
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.245685939547
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.409298548341
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.695847663300
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.370902418862
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.557448926973
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.490698844811
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 219

 Acceptance ratio         (%)  =  49.9535
 Diffusion constant  (Bohr^2)  = 2.6356E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.334596347356
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.162421876778
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.041026293062
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.919630709347
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.952781630263
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.019346618069
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.755779015287
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.783650766955
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 220

 Acceptance ratio         (%)  =  49.8758
 Diffusion constant  (Bohr^2)  = 2.4769E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.160743836954
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.797709414302
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.456991456245
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.116273498187
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.414216657385
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.219658933250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.841443688555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.207568097920
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 221

 Acceptance ratio         (%)  =  49.7591
 Diffusion constant  (Bohr^2)  = 2.4362E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.983145972967
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.275291043561
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.334688678944
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.394086314327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.714200422657
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.028422669077
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.377440934091
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.634817842357
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 222

 Acceptance ratio         (%)  =  49.9716
 Diffusion constant  (Bohr^2)  = 2.4599E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.849787023740
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.806966343557
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.234491834858
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.662017326158
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.112516773426
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.228737877443
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.996415439485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.655160788615
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 223

 Acceptance ratio         (%)  =  50.0293
 Diffusion constant  (Bohr^2)  = 2.4379E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.198583009322
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.181153774940
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.476275599841
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.771397424743
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.835500190392
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.420836590498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.672725995869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.416389214980
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 224

 Acceptance ratio         (%)  =  49.8084
 Diffusion constant  (Bohr^2)  = 2.4624E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.460240233106
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.447819734633
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.305625789440
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.163431844247
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.363823373868
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.361731073161
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.779490591542
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.053936144513
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 225

 Acceptance ratio         (%)  =  50.0674
 Diffusion constant  (Bohr^2)  = 2.5094E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.776866333272
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.188953230230
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.305010870972
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          52.421068511714
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.421582969632
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.393988510012
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.264425071101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.448853591457
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 226

 Acceptance ratio         (%)  =  49.9144
 Diffusion constant  (Bohr^2)  = 2.9177E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.173108114305
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.035173356181
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.986397743160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.937622130139
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.664044876615
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.991033942371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.005563268148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.350484449161
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 227

 Acceptance ratio         (%)  =  50.1102
 Diffusion constant  (Bohr^2)  = 2.5573E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.187389513896
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.726481192683
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.794178101443
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.861875010203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.369634112709
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.765608203162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.629267746687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.494025430817
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 228

 Acceptance ratio         (%)  =  50.0172
 Diffusion constant  (Bohr^2)  = 2.6784E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.550808358276
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.246569825664
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.370112008478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.493654191292
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.253141590069
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.123764706301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.692240620607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.315334324236
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 229

 Acceptance ratio         (%)  =  50.0219
 Diffusion constant  (Bohr^2)  = 2.6273E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.342714727866
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.366304027362
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.528570499938
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.690836972514
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.164782161357
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.616527605808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.725470192363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.944160425198
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 230

 Acceptance ratio         (%)  =  50.0725
 Diffusion constant  (Bohr^2)  = 2.5638E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.364220228235
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.452979624673
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.926293334107
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.399607043541
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.272963259037
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.836191239515
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.664653868064
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.555499369512
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 231

 Acceptance ratio         (%)  =  50.3409
 Diffusion constant  (Bohr^2)  = 2.5290E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.033112508981
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.572045668317
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.793873378944
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.015701089570
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.060921583427
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.786068175075
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.709822895994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.862833137492
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 232

 Acceptance ratio         (%)  =  50.1325
 Diffusion constant  (Bohr^2)  = 2.6302E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.311987451560
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.790013318609
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.189188338819
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.588363359029
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.557764176298
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.808505867373
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.850091879152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.483821835481
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 233

 Acceptance ratio         (%)  =  50.0865
 Diffusion constant  (Bohr^2)  = 2.8306E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.853268536909
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.347430252628
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.126865491562
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.906300730496
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.656462195666
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.572028000883
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.689556986582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.461066790033
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 234

 Acceptance ratio         (%)  =  49.9972
 Diffusion constant  (Bohr^2)  = 2.5855E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.454771594032
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.410815965692
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.575002429209
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.739188892726
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.321350965853
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.270041969286
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.837630692642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.246237757503
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 235

 Acceptance ratio         (%)  =  49.8219
 Diffusion constant  (Bohr^2)  = 2.5613E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.678624637481
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.338352234845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.863170291095
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.387988347344
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.472740278456
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.108368183967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.163543250728
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.582434788304
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 236

 Acceptance ratio         (%)  =  49.9851
 Diffusion constant  (Bohr^2)  = 2.5449E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.924858451968
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.820386932694
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.950585492131
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.080784051567
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.201008790792
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.041766104339
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.142958200017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.900183304886
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 237

 Acceptance ratio         (%)  =  49.9270
 Diffusion constant  (Bohr^2)  = 2.5771E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.286853036545
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.807355499266
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.825050031034
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.842744562803
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.549971941940
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.801971044219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.712569763684
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.360626777526
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 238

 Acceptance ratio         (%)  =  50.2004
 Diffusion constant  (Bohr^2)  = 2.6837E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.843778635235
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.724172663668
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.990736505444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.257300347219
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.023714705032
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.448032412358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.764309216869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.292562099478
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 239

 Acceptance ratio         (%)  =  50.0544
 Diffusion constant  (Bohr^2)  = 2.8192E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.777019878225
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.414933291449
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.788245150351
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.161557009252
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.647716575803
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.192643688047
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.520222853530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.679862589680
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 240

 Acceptance ratio         (%)  =  50.1432
 Diffusion constant  (Bohr^2)  = 2.5817E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.758498192282
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.704381565178
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.911233552694
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.118085540211
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.918643163589
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.433488092821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.991558727087
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.639427470677
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 241

 Acceptance ratio         (%)  =  49.9916
 Diffusion constant  (Bohr^2)  = 2.6821E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.917703051198
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.073997838302
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.344689328680
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.615380819057
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.447464295629
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.834094969617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.452310955476
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.170751690230
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 242

 Acceptance ratio         (%)  =  50.0507
 Diffusion constant  (Bohr^2)  = 2.6046E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.793896110304
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.506455829642
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.759837734432
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.013219639222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.756115346075
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.278239521822
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.700337263348
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.665982395452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 243

 Acceptance ratio         (%)  =  50.1051
 Diffusion constant  (Bohr^2)  = 2.6734E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.853244285965
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.740243378761
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.173072925846
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.605902472932
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.049251070855
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.273799510072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.988581756904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.665531175977
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 244

 Acceptance ratio         (%)  =  49.7703
 Diffusion constant  (Bohr^2)  = 2.6698E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.745220844592
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.220065259740
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.861604030956
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.503142802172
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.421049510461
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.288787181410
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.001495313339
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.291658621467
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 245

 Acceptance ratio         (%)  =  49.8075
 Diffusion constant  (Bohr^2)  = 2.7811E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.957916908992
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.628722535714
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.098048843744
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.567375151775
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.042402850836
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.139844388503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.668095306872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.485848067533
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 246

 Acceptance ratio         (%)  =  49.7972
 Diffusion constant  (Bohr^2)  = 2.6726E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.160237728743
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.101596540767
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.616897188395
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.132197836023
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.717597675638
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.940955490105
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.777939426630
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.119386260886
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 247

 Acceptance ratio         (%)  =  49.8261
 Diffusion constant  (Bohr^2)  = 2.5683E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.180305340283
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.938304291040
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.755589098090
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.572873905141
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.574373037452
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.284385787794
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.886881516570
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.028122691324
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 248

 Acceptance ratio         (%)  =  49.9051
 Diffusion constant  (Bohr^2)  = 2.7535E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.947813774588
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.284011415485
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.017782577068
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.751553738650
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.687588596203
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.202431923992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.569257937213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.679237417017
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 249

 Acceptance ratio         (%)  =  49.9428
 Diffusion constant  (Bohr^2)  = 2.6174E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.222621148709
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.883421810850
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.413494007337
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.943566203823
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.561806365689
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.006302089019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.907612451160
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.339503996452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 250

 Acceptance ratio         (%)  =  49.8628
 Diffusion constant  (Bohr^2)  = 2.5844E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.329019995603
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.053795264947
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.514710249811
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.975625234676
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.838578666679
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.384498028813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.254374328642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.031297633150
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 251

 Acceptance ratio         (%)  =  49.9037
 Diffusion constant  (Bohr^2)  = 2.4486E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.831537707866
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.698019983045
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.949423222688
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.200826462331
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.985321097040
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.310834111453
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.910131601274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.613976392781
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 252

 Acceptance ratio         (%)  =  49.8321
 Diffusion constant  (Bohr^2)  = 2.4083E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.076823259829
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.071759212409
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.009172304841
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.946585397273
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.604345878367
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.389706447914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.004683606896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.010631280615
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 253

 Acceptance ratio         (%)  =  50.1618
 Diffusion constant  (Bohr^2)  = 2.4070E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.142076720568
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.511495925957
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.667443224672
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.823390523386
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.109336052654
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.175400650163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.968740622657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.684003919839
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 254

 Acceptance ratio         (%)  =  49.9228
 Diffusion constant  (Bohr^2)  = 2.5940E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.278986881543
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.787395483675
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.734748052455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.682100621234
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.522145771347
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.339711815331
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.571767614656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.709910027977
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 255

 Acceptance ratio         (%)  =  49.9977
 Diffusion constant  (Bohr^2)  = 2.5701E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.245475625073
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.116954604382
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.387441691224
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.657928778065
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.818193635584
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.179298341263
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.581099402423
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.583607425576
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 256

 Acceptance ratio         (%)  =  49.8577
 Diffusion constant  (Bohr^2)  = 2.7518E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.193733207594
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.945096848279
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.134860560247
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.324624272214
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.594593462003
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.843486536914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.345512088943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.907432090026
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 257

 Acceptance ratio         (%)  =  49.8851
 Diffusion constant  (Bohr^2)  = 2.6312E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.252948079285
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.886128079171
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.691785523010
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.497442966849
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.594839564585
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.239565473574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.350883323403
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.516478285244
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 258

 Acceptance ratio         (%)  =  50.1395
 Diffusion constant  (Bohr^2)  = 2.4241E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.846796501305
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.700842933431
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.425131510894
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.149420088356
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.003402840866
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.177501145670
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.942875908080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.761971921544
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 259

 Acceptance ratio         (%)  =  49.9009
 Diffusion constant  (Bohr^2)  = 2.6774E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.200370891881
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.549741364573
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.631109855354
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.712478346134
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.205875662584
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.971227627747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.950498872133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.773395581802
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 260

 Acceptance ratio         (%)  =  49.9786
 Diffusion constant  (Bohr^2)  = 2.3642E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.813836114038
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.626313287648
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.520996213228
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.415679138808
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.895912807816
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.888897993487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.450285551102
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.665474749799
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 261

 Acceptance ratio         (%)  =  49.8754
 Diffusion constant  (Bohr^2)  = 2.5808E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.729978640685
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.441968089261
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.031013756162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.620059423063
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.627710136075
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.359142545427
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.790652839699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.803800158198
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 262

 Acceptance ratio         (%)  =  49.7945
 Diffusion constant  (Bohr^2)  = 2.6682E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.872814329292
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.212367658739
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.756538599655
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          49.300709540570
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.540945394160
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.439490244546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.754046958999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.773611320292
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 263

 Acceptance ratio         (%)  =  49.7866
 Diffusion constant  (Bohr^2)  = 2.5742E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.997845595622
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.123876351390
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.593437007271
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.062997663151
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.577485353142
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.182191938536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.415812127517
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.656134835839
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 264

 Acceptance ratio         (%)  =  49.8782
 Diffusion constant  (Bohr^2)  = 2.6926E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.310224621696
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.891208235084
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.847378847157
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.803549459231
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.657196262909
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.096356384385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.510041115250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.756488467957
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 265

 Acceptance ratio         (%)  =  49.9619
 Diffusion constant  (Bohr^2)  = 2.3536E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.909021672760
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.675826538900
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.620269315937
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.564712092974
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.040611617789
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.118122528839
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.178715434072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.019981287444
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 266

 Acceptance ratio         (%)  =  49.7907
 Diffusion constant  (Bohr^2)  = 2.6961E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.463119153248
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.382150011717
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.396868392035
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.411586772352
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.301032571095
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.554611828530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.349275699808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.493631300184
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 267

 Acceptance ratio         (%)  =  49.9228
 Diffusion constant  (Bohr^2)  = 2.5180E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.720474969161
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.121747400450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.825144865481
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.528542330511
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.297985775741
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.052152021735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.293093838238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.942956040762
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 268

 Acceptance ratio         (%)  =  49.9293
 Diffusion constant  (Bohr^2)  = 2.6328E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.054657795490
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.212511572531
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.446566947315
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.680622322099
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.722932774151
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.317646434356
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.715622871738
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.675043663231
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 269

 Acceptance ratio         (%)  =  49.9851
 Diffusion constant  (Bohr^2)  = 2.8108E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.725372311800
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.697630673406
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.095449449308
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.493268225209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.878766391336
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.217242477776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.341593789913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.245584920801
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 270

 Acceptance ratio         (%)  =  50.3511
 Diffusion constant  (Bohr^2)  = 2.4987E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.572729127720
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.580248786706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.519569622976
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.458890459247
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.608741320556
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.969719997811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.400244583910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.821783265544
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 271

 Acceptance ratio         (%)  =  50.0428
 Diffusion constant  (Bohr^2)  = 2.4059E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.771430136457
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.320267590478
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.922135649214
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.524003707950
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.547461133064
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.394900201585
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.421825771037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.479464436387
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 272

 Acceptance ratio         (%)  =  50.0470
 Diffusion constant  (Bohr^2)  = 2.5334E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.884524939217
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.891398001046
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.566995464105
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.242592927165
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.231686346393
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.484087244982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.535988168930
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.820214577555
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 273

 Acceptance ratio         (%)  =  49.9307
 Diffusion constant  (Bohr^2)  = 2.5353E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.157685984224
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.576250386704
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.378374022320
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.180497657936
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.189699777057
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.076174232651
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.838153557418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.572279547710
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 274

 Acceptance ratio         (%)  =  49.8010
 Diffusion constant  (Bohr^2)  = 2.7256E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.069601780312
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.297122922920
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.831322866587
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.365522810253
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.822488109361
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.276796843376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.075496506643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.976211553906
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 275

 Acceptance ratio         (%)  =  49.9075
 Diffusion constant  (Bohr^2)  = 2.4850E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.949270418909
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.646191586998
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.870324594202
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.094457601407
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.051225412036
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.927596128073
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.544891776751
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.566070236642
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 276

 Acceptance ratio         (%)  =  49.9781
 Diffusion constant  (Bohr^2)  = 2.5510E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.269251349870
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.820591997693
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.197498491975
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.574404986257
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.545606753692
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.201652334274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.089992896612
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.342733808646
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 277

 Acceptance ratio         (%)  =  49.8172
 Diffusion constant  (Bohr^2)  = 2.6252E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.653400480548
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.915422968580
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.799854010126
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.684285051672
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.024586855257
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.069508614560
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.667407899149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.573312429332
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 278

 Acceptance ratio         (%)  =  49.8619
 Diffusion constant  (Bohr^2)  = 2.5679E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.934542528379
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.906306265275
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.427181319022
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.948056372769
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.296612199783
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.323616278385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.468243039239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.848014561072
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 279

 Acceptance ratio         (%)  =  49.8642
 Diffusion constant  (Bohr^2)  = 2.4030E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.382221683503
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.450676737538
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.372717374393
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.294758011248
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.288661827170
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.073264781359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.923176635494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.561250026965
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 280

 Acceptance ratio         (%)  =  49.9102
 Diffusion constant  (Bohr^2)  = 2.6783E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.059683889681
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.793911844800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.577312949345
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.360714053891
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.309359140610
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.510871534342
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.488338133059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.668107458108
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 281

 Acceptance ratio         (%)  =  49.7507
 Diffusion constant  (Bohr^2)  = 2.5320E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.626041262034
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.013503944835
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.622650723985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.231797503134
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.095308612999
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.188760324939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.762540371433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.478471433495
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 282

 Acceptance ratio         (%)  =  49.9586
 Diffusion constant  (Bohr^2)  = 2.4801E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.455416054934
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.576279522782
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.298139821240
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.020000119699
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.487458983846
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.485535295945
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.115239133864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.142244854073
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 283

 Acceptance ratio         (%)  =  49.9205
 Diffusion constant  (Bohr^2)  = 2.5378E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.345636078437
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.362975313092
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.042361111744
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.721746910397
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.164374797658
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.064622757040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.517766957332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.288769402634
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 284

 Acceptance ratio         (%)  =  50.1363
 Diffusion constant  (Bohr^2)  = 2.7078E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.087216959674
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.999310768173
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.604748608330
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.210186448488
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.542291133976
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.072328972345
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.766647428969
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.152027322647
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 285

 Acceptance ratio         (%)  =  50.0251
 Diffusion constant  (Bohr^2)  = 2.6437E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.584913490096
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.222449814705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.400960761574
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.579471708442
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.263126710931
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.928913511800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.953446430403
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.761406207672
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 286

 Acceptance ratio         (%)  =  50.0107
 Diffusion constant  (Bohr^2)  = 2.6009E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.905769318160
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.856411266706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.531299295373
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.206187324040
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.217943990995
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.707229986030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.326642689403
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.401468712378
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 287

 Acceptance ratio         (%)  =  50.0507
 Diffusion constant  (Bohr^2)  = 2.5173E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.907626487007
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.202150530681
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.725572323033
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.248994115386
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.565540423817
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.162302204613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.707409654129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.979567025699
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 288

 Acceptance ratio         (%)  =  49.8317
 Diffusion constant  (Bohr^2)  = 2.6043E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.494180341694
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.997341858286
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.511754450716
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.026167043147
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.947285606108
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.213141760407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.209559420788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.049132054272
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 289

 Acceptance ratio         (%)  =  50.0949
 Diffusion constant  (Bohr^2)  = 2.6412E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.868336034056
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.034554720348
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.484333458187
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.934112196026
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.358654160534
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.975180984146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.228349498537
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.894514353857
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 290

 Acceptance ratio         (%)  =  50.0758
 Diffusion constant  (Bohr^2)  = 2.5376E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.306048197070
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.489083837019
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.628676010733
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.768268184446
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.250895440219
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.672412889184
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.510159417110
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.586851087707
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 291

 Acceptance ratio         (%)  =  49.9470
 Diffusion constant  (Bohr^2)  = 2.6198E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.442774017732
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.110016692501
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.779642712896
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.449268733292
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.008554116362
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.045386433338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.885418451486
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.831477901786
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 292

 Acceptance ratio         (%)  =  49.8656
 Diffusion constant  (Bohr^2)  = 2.8118E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.374242594078
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.157951837798
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.557988477089
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.958025116380
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.987957838005
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.072315675595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.577169558641
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.516896045041
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 293

 Acceptance ratio         (%)  =  49.9023
 Diffusion constant  (Bohr^2)  = 2.4235E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.713958913405
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.632597463819
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.094625392572
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.556653321326
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.802319783353
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.648320314824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.762463706521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.311823608344
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 294

 Acceptance ratio         (%)  =  50.0963
 Diffusion constant  (Bohr^2)  = 2.4956E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.188550412843
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.118959242746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.007332726297
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.895706209848
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.763273061718
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.182337317311
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.672876310839
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.727265931809
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 295

 Acceptance ratio         (%)  =  49.8442
 Diffusion constant  (Bohr^2)  = 2.6871E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.254132693998
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.246901571308
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.603021082459
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.959140593610
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.956797671435
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.910356624455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.593408766840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.726254470950
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 296

 Acceptance ratio         (%)  =  50.1879
 Diffusion constant  (Bohr^2)  = 2.5822E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.659188280341
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.849138357592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.954654094967
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.060169832343
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.964090044062
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.068491044982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.868536998646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.835955909602
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 297

 Acceptance ratio         (%)  =  50.0925
 Diffusion constant  (Bohr^2)  = 2.5732E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.016172411816
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.341730000468
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.589158577244
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.836587154020
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.813665818413
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.908889093794
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.593107162722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.870552250515
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 298

 Acceptance ratio         (%)  =  50.0595
 Diffusion constant  (Bohr^2)  = 2.6104E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.240848717897
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.583729192813
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.658825546723
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.733921900634
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.280341316840
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.555241581452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.333347813030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.497764914738
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 299

 Acceptance ratio         (%)  =  50.1051
 Diffusion constant  (Bohr^2)  = 2.5474E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.440126265650
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.779867970170
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =         289.449895506515
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =         537.119923042860
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.675757641949
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.163448867090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.571349221182
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.732142712144
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 300

 Acceptance ratio         (%)  =  49.8493
 Diffusion constant  (Bohr^2)  = 2.3071E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.145473377291
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.782234535262
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.163388754043
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.544542972825
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.383471318682
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.278541241285
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.992123153220
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.330110593253
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 301

 Acceptance ratio         (%)  =  49.7391
 Diffusion constant  (Bohr^2)  = 2.4230E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.140542263055
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.248562451218
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.267386403112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.286210355007
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.844868120402
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.984768962986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.647360887780
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.817723804393
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 302

 Acceptance ratio         (%)  =  49.6973
 Diffusion constant  (Bohr^2)  = 2.5334E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.776513016327
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.658224056376
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.964748242086
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.271272427796
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.890500478832
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.493723162768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.983270355474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.599046713874
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 303

 Acceptance ratio         (%)  =  49.9344
 Diffusion constant  (Bohr^2)  = 2.6176E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.449895462060
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.563788397442
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.536309693414
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.508830989386
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.469447265631
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.552528218789
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.318963840986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.296988356565
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 304

 Acceptance ratio         (%)  =  50.0005
 Diffusion constant  (Bohr^2)  = 2.6385E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.687752942702
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.252947751087
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.951538497312
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.650129243537
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.396464099918
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.917538273343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.594943015575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.280940642314
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 305

 Acceptance ratio         (%)  =  49.9242
 Diffusion constant  (Bohr^2)  = 2.4462E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.393075849206
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.614646967297
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.227921731469
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.841196495642
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.463486222633
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.393431149996
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.426556963638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.569639591010
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 306

 Acceptance ratio         (%)  =  49.8889
 Diffusion constant  (Bohr^2)  = 2.4078E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.923803976802
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.574070268209
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.907662472215
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.241254676221
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.953637651140
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.330869047807
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.197743649444
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.913236950497
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 307

 Acceptance ratio         (%)  =  49.9237
 Diffusion constant  (Bohr^2)  = 2.4298E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.040315115394
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.529537540884
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.335033582294
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.140529623704
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.025616062407
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.792188343531
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.648097835380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.830293429442
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 308

 Acceptance ratio         (%)  =  50.0805
 Diffusion constant  (Bohr^2)  = 2.6147E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.886896658947
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.476879604541
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.657711364070
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.838543123598
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.819539669617
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.780699663124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.112027170574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.511787837834
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 309

 Acceptance ratio         (%)  =  50.1107
 Diffusion constant  (Bohr^2)  = 2.6040E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.705747045526
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.366036896541
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.012731781949
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.659426667358
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.527547348196
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.915887012264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.964790908759
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.521356548299
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 310

 Acceptance ratio         (%)  =  49.8456
 Diffusion constant  (Bohr^2)  = 2.6368E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.908727250605
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.216311107702
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.817783676150
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.419256244598
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.580801764436
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.565015693249
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.686252195252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.540434737566
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 311

 Acceptance ratio         (%)  =  49.6229
 Diffusion constant  (Bohr^2)  = 2.5664E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.103500846058
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.978060623653
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.070492259738
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.162923895823
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.537324875841
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.358714967656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.571436056096
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.675396212599
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 312

 Acceptance ratio         (%)  =  49.8042
 Diffusion constant  (Bohr^2)  = 2.6402E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.296223015013
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.163924726489
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.990935577367
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.817946428245
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.915911147631
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.007509076547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.470492813557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.547072589380
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 313

 Acceptance ratio         (%)  =  49.8224
 Diffusion constant  (Bohr^2)  = 2.5836E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.773693826001
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.934371270183
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.858818747523
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.783266224862
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.163828502313
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.324742338521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.232791342767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.744220501932
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 314

 Acceptance ratio         (%)  =  49.8535
 Diffusion constant  (Bohr^2)  = 2.6909E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.902083428299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.404395872519
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.886927897130
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.369459921742
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.762242706948
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.498652602095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.805544754793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.544649445750
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 315

 Acceptance ratio         (%)  =  49.8233
 Diffusion constant  (Bohr^2)  = 2.5299E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.193937707562
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.209102830351
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.914609907757
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.620116985163
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.858803944043
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.953333640090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.605760842939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.793623258807
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 316

 Acceptance ratio         (%)  =  50.0088
 Diffusion constant  (Bohr^2)  = 2.5661E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.091107367852
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.264009304652
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.953241975883
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.642474647113
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.810880078633
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.832790073631
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.115666101518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.471995949254
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 317

 Acceptance ratio         (%)  =  50.1232
 Diffusion constant  (Bohr^2)  = 2.6229E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.640178785105
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.896101389464
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.296125146235
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.696148903005
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.992043580699
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.340001444712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.438607087057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.106562061646
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 318

 Acceptance ratio         (%)  =  49.8596
 Diffusion constant  (Bohr^2)  = 2.6245E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.842888184080
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.370169143656
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.484315366536
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.598461589415
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.668820733865
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.904430034918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.862660440303
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.289409671519
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 319

 Acceptance ratio         (%)  =  49.9414
 Diffusion constant  (Bohr^2)  = 2.6044E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.955486637702
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.819492924929
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.553875976216
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.288259027504
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.230742968761
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.459567761317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.557501428379
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.867190698301
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 320

 Acceptance ratio         (%)  =  49.7391
 Diffusion constant  (Bohr^2)  = 2.6508E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.410591005738
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.404836106996
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.374397445451
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.343958783906
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.271190518863
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.367577421194
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.338293448174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.699525508117
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 321

 Acceptance ratio         (%)  =  49.9661
 Diffusion constant  (Bohr^2)  = 2.6204E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.712357032479
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.963419753792
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.112336180515
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.261252607238
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.131540192400
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.138508406670
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.212520923317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.942472324247
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 322

 Acceptance ratio         (%)  =  49.7991
 Diffusion constant  (Bohr^2)  = 2.7629E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.562932652216
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.519029238149
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.029538535664
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.540047833179
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.537725296494
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.491163314685
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.415063119942
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.386174508763
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 323

 Acceptance ratio         (%)  =  49.7624
 Diffusion constant  (Bohr^2)  = 2.5978E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.575601504788
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.674154455288
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.160165978743
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.646177502198
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.705519366205
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.201059966817
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.437088488972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.530509155950
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 324

 Acceptance ratio         (%)  =  49.9228
 Diffusion constant  (Bohr^2)  = 2.4870E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.372845947477
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.819192833008
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.120943873437
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.422694913865
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.647802186614
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.962440563574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.623236153282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.012993403094
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 325

 Acceptance ratio         (%)  =  50.0014
 Diffusion constant  (Bohr^2)  = 2.7418E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.101371498813
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.108678650191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.022146487136
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.935614324081
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.665813555133
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.022748789533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.490752904177
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.802190559510
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 326

 Acceptance ratio         (%)  =  49.9740
 Diffusion constant  (Bohr^2)  = 2.3953E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.821486471320
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.860060557311
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.767352224228
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.674643891144
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.137310434761
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.389278634043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.075987142669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.549398073865
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 327

 Acceptance ratio         (%)  =  49.8879
 Diffusion constant  (Bohr^2)  = 2.7400E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.942508850717
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.991246709378
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.700755615931
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.410264522484
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.389518966225
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.102205634165
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.173284205418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.681559605028
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 328

 Acceptance ratio         (%)  =  49.7866
 Diffusion constant  (Bohr^2)  = 2.5584E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.760212306231
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.458224812464
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.673409894676
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.888594976889
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.674200524824
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.428158485731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.911446641434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.809087630879
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 329

 Acceptance ratio         (%)  =  50.0549
 Diffusion constant  (Bohr^2)  = 2.6214E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.784638660794
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.431731740876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.884561401350
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.337391061824
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.672133807800
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.099991670635
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.024644241446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.252518763011
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 330

 Acceptance ratio         (%)  =  50.0572
 Diffusion constant  (Bohr^2)  = 2.6082E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.660600537919
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.175781232623
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.465399277472
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.755017322320
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.292145176671
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.353174455965
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.888213526067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.242893893430
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 331

 Acceptance ratio         (%)  =  49.7879
 Diffusion constant  (Bohr^2)  = 2.6784E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.470383744358
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.598017477753
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.210190144449
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.822362811145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.524164628240
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.216159700951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.747439575435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.007115246243
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 332

 Acceptance ratio         (%)  =  50.1642
 Diffusion constant  (Bohr^2)  = 2.5046E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.632914930420
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.376859569407
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.366537812482
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.356216055557
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.465537905957
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.843710788756
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.654599047319
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.345350352607
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 333

 Acceptance ratio         (%)  =  49.9912
 Diffusion constant  (Bohr^2)  = 2.6565E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.534652944337
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.883290328462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.386116128968
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.888941929474
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.873706678928
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.071172709288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.946425346202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.001545957986
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 334

 Acceptance ratio         (%)  =  49.9721
 Diffusion constant  (Bohr^2)  = 2.6050E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.972778207365
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.828670987106
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.142167753123
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.455664519141
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.257212600601
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.451642545271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.618949875305
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.910094729433
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 335

 Acceptance ratio         (%)  =  49.9219
 Diffusion constant  (Bohr^2)  = 2.7764E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.179661319675
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.364551954927
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.201517909578
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.038483864228
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.999976680732
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.001617069875
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.003721782674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.002128032068
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 336

 Acceptance ratio         (%)  =  49.8977
 Diffusion constant  (Bohr^2)  = 2.4488E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.366879757531
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.715391717779
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          48.249161267518
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          55.782930817257
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.538034881439
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.956588704836
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.692064577509
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.197440991234
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 337

 Acceptance ratio         (%)  =  50.0088
 Diffusion constant  (Bohr^2)  = 2.5854E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.446847720554
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.098238321744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          58.846035238294
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          75.593832154843
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.000849448428
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.851921348610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.446765912259
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.593995115221
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 338

 Acceptance ratio         (%)  =  50.2790
 Diffusion constant  (Bohr^2)  = 2.5419E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.569355425141
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.234552046754
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.896579388375
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.558606729997
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.259670878024
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.135086242119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.189673582922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.794916462779
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 339

 Acceptance ratio         (%)  =  50.0479
 Diffusion constant  (Bohr^2)  = 2.5684E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.125820001986
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.470877071121
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.537738007325
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.604598943528
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.052460479236
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.012483755542
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.646429584407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.581485349628
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 340

 Acceptance ratio         (%)  =  49.8265
 Diffusion constant  (Bohr^2)  = 2.6221E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.807913728006
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.626878856318
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.724203382733
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.821527909149
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.890555990453
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.105963358993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.433922101879
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.437402752433
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 341

 Acceptance ratio         (%)  =  49.9409
 Diffusion constant  (Bohr^2)  = 2.4956E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.249924458586
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.206691977741
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.897957218632
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.589222459524
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.912379842456
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.356706251633
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.721059916374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.451973822285
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 342

 Acceptance ratio         (%)  =  50.0516
 Diffusion constant  (Bohr^2)  = 2.6491E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.345587235470
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.764131185272
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.263084171808
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.762037158345
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.565481826871
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.278969659624
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.395884600305
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.551433113810
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 343

 Acceptance ratio         (%)  =  49.8935
 Diffusion constant  (Bohr^2)  = 2.5791E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.774710001316
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.119120344508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.295627565486
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.472134786464
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.349593751953
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.019920664312
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.857851145053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.488336728787
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 344

 Acceptance ratio         (%)  =  49.9595
 Diffusion constant  (Bohr^2)  = 2.5711E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.626483617078
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.403379285730
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.829043448362
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.254707610993
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.485626308937
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.052840171392
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.142507261218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.604040780888
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 345

 Acceptance ratio         (%)  =  49.8912
 Diffusion constant  (Bohr^2)  = 2.6960E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.083317351465
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.828677007690
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.414301789959
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.999926572229
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.367757765284
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.032210896239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.969316459302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.569347797779
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 346

 Acceptance ratio         (%)  =  50.1279
 Diffusion constant  (Bohr^2)  = 2.6494E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.646562225014
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.464602938089
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.392177850802
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.319752763515
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.566928569233
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.064031501802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.515554124665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.884594053630
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 347

 Acceptance ratio         (%)  =  49.9540
 Diffusion constant  (Bohr^2)  = 2.5892E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.363407440900
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.539756858309
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.222763303385
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.905769748461
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.358927705338
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.980809227914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.201104963668
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.861368030415
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 348

 Acceptance ratio         (%)  =  50.1465
 Diffusion constant  (Bohr^2)  = 2.7666E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.287417344688
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.332744613525
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.139961621629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.947178629733
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.075925364342
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.280532136358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.158467446582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.802009945883
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 349

 Acceptance ratio         (%)  =  50.0711
 Diffusion constant  (Bohr^2)  = 2.8118E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.894741858557
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.691616594497
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.450687106237
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.209757617977
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.042121859183
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.383730627550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.591059216873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.165206730140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 350

 Acceptance ratio         (%)  =  49.8168
 Diffusion constant  (Bohr^2)  = 2.6876E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.981777624829
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.248551071227
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.542207099443
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.835863127659
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.686092102185
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.238472226886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.813115049864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.888550720792
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1400


 =========================================================================
 In block : 351

 Acceptance ratio         (%)  =  50.2107
 Diffusion constant  (Bohr^2)  = 2.6117E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.625002703706
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.385812514823
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.426677794268
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.467543073713
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.466578624658
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.643422488646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.716150728616
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.606149615312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 352

 Acceptance ratio         (%)  =  50.2144
 Diffusion constant  (Bohr^2)  = 2.7015E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.812742666805
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.054315201839
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.566420210994
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.078525220150
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.322821274773
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.003867285898
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.003682556530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.676993995859
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 353

 Acceptance ratio         (%)  =  49.9363
 Diffusion constant  (Bohr^2)  = 2.4302E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.357308645667
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.433189990228
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.749038852707
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.064887715186
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.246262042024
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.991190849359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.470801699646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.233348808263
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 354

 Acceptance ratio         (%)  =  50.1330
 Diffusion constant  (Bohr^2)  = 2.4944E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.413986615246
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.885424620985
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.117596785227
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.349768949469
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.755174642361
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.760430533179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.961645178967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.446040003427
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 355

 Acceptance ratio         (%)  =  50.0921
 Diffusion constant  (Bohr^2)  = 2.7179E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.270754000888
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.432930486027
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.257635550106
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.082340614185
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.159447893045
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.970605521682
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.285830769750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.155777355023
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 356

 Acceptance ratio         (%)  =  49.9679
 Diffusion constant  (Bohr^2)  = 2.6612E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.614539283283
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.208212256161
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.869558781675
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.530905307190
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.278514945574
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.699613785474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.876804142523
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.898675411475
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 357

 Acceptance ratio         (%)  =  49.9321
 Diffusion constant  (Bohr^2)  = 2.7933E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.976079139005
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.073781394579
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.259038629623
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.444295864666
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.505623939714
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.766303364008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.222429634971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.950502331249
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 358

 Acceptance ratio         (%)  =  50.1042
 Diffusion constant  (Bohr^2)  = 2.4844E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.216170581738
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.293152477963
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.909211408121
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.525270338279
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.965086465830
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.814402828973
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.181031243231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.401541948428
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 359

 Acceptance ratio         (%)  =  50.1418
 Diffusion constant  (Bohr^2)  = 2.6076E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.840467935227
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.084195275919
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.340767234220
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.597339192521
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.380426617276
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.758633142850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.376446781282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.237387021156
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 360

 Acceptance ratio         (%)  =  49.9623
 Diffusion constant  (Bohr^2)  = 2.7567E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.125598896817
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.495020354792
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.322861332625
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.150702310459
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.076382657738
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.159384445593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.527028042118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.291260938787
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 361

 Acceptance ratio         (%)  =  49.9382
 Diffusion constant  (Bohr^2)  = 2.6435E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.402015092792
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.638312665264
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.014636296284
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.390959927305
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.496091164186
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.339238415009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.257002842470
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.421673263275
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 362

 Acceptance ratio         (%)  =  50.0451
 Diffusion constant  (Bohr^2)  = 2.7937E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.843516164611
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.148872226856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.394157975850
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.639443724843
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.448151797596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.808648069330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.651657483597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.394857616671
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 363

 Acceptance ratio         (%)  =  49.9507
 Diffusion constant  (Bohr^2)  = 2.7383E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.546995945528
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.716552792859
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.757997773691
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.799442754522
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.719312144517
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.414319592876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.885587150933
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.751955413540
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 364

 Acceptance ratio         (%)  =  49.7456
 Diffusion constant  (Bohr^2)  = 2.5173E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.446614482933
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.327051012920
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.009673225001
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.692295437082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.229428901983
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.381564953628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.455723109580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.844729253970
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 365

 Acceptance ratio         (%)  =  49.8289
 Diffusion constant  (Bohr^2)  = 2.5677E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.187457326911
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.780177423318
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.650931376710
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.521685330103
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.423398156358
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.315539902577
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.834454177972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.095516119038
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 366

 Acceptance ratio         (%)  =  50.0828
 Diffusion constant  (Bohr^2)  = 2.7140E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.505714052406
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.033912707592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          53.210914947544
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          65.387917187496
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.995390166127
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.714923505531
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.082719956091
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.372406284433
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 367

 Acceptance ratio         (%)  =  49.7507
 Diffusion constant  (Bohr^2)  = 2.6394E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.452861913282
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.451589669932
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.040182248376
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.628774826819
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.360214989344
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.133575392788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.820383706573
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.326593324442
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 368

 Acceptance ratio         (%)  =  50.2511
 Diffusion constant  (Bohr^2)  = 2.6505E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.124780076670
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.301494491948
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.584113398393
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.866732304837
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.882037974748
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.040570159443
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.376977266959
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.454369132769
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 369

 Acceptance ratio         (%)  =  49.9800
 Diffusion constant  (Bohr^2)  = 2.6145E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.341123078173
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.445431789141
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.562056081436
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.678680373730
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.242318273443
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.091827316252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.990866867266
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.656721277571
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 370

 Acceptance ratio         (%)  =  50.0195
 Diffusion constant  (Bohr^2)  = 2.4201E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.073009160709
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.128657923362
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.706050626056
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.283443328751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.657430490200
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.218247243385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.537559003938
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.661881270353
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 371

 Acceptance ratio         (%)  =  50.0777
 Diffusion constant  (Bohr^2)  = 2.4511E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.697881795002
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.682962644845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.614448614476
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.545934584107
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.836607845977
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.120939095433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.310801338409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.353254396999
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 372

 Acceptance ratio         (%)  =  49.8833
 Diffusion constant  (Bohr^2)  = 2.4626E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.558281274686
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.610893134875
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.796495744560
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.982098354246
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.624937815690
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.561785319193
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.076241412692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.889518277809
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 373

 Acceptance ratio         (%)  =  49.7447
 Diffusion constant  (Bohr^2)  = 2.3770E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.566163073299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.659681115610
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.200383364097
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.741085612584
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.681607595039
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.864052684249
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.983593920174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.437933640885
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 374

 Acceptance ratio         (%)  =  49.9572
 Diffusion constant  (Bohr^2)  = 2.3647E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.046909782922
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.582889716824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.432911416233
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.282933115643
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.085562905875
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.113286894879
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.249282223173
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.050432422419
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 375

 Acceptance ratio         (%)  =  49.9061
 Diffusion constant  (Bohr^2)  = 2.5021E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.437638243917
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.365545639151
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.020176610906
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.674807582661
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.258947289197
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.129540782852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.934433980774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.545945908725
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 376

 Acceptance ratio         (%)  =  49.9749
 Diffusion constant  (Bohr^2)  = 2.7307E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.400966701740
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.183155765756
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.682195078253
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.181234390751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.039885873625
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.462970105309
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.368700172714
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.865844193780
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 377

 Acceptance ratio         (%)  =  49.8689
 Diffusion constant  (Bohr^2)  = 2.8361E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.409853820040
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.992129022582
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.119299625323
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.246470228064
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.857746248752
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.604187080169
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.595237174128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.133303845207
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 378

 Acceptance ratio         (%)  =  49.9098
 Diffusion constant  (Bohr^2)  = 2.5430E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.402462771484
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.142757278026
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.352399036751
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.562040795476
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.000983455640
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.972404021419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.274647357390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.301259880331
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 379

 Acceptance ratio         (%)  =  50.1358
 Diffusion constant  (Bohr^2)  = 2.5394E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.642953537659
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.491982636569
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.179259124546
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.866535612522
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.590699580357
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.095665418861
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.597819551233
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.911454552016
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 380

 Acceptance ratio         (%)  =  50.0358
 Diffusion constant  (Bohr^2)  = 2.7616E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.960510666239
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.160929284335
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.411200462794
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.661471641253
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.577203356703
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.101970772246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.438990097251
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.759815968302
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 381

 Acceptance ratio         (%)  =  49.8256
 Diffusion constant  (Bohr^2)  = 2.7930E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.353921993812
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.504521780246
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.966340204081
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.428158627917
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.314207180187
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.094528065020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.464604030735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.055868785528
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 382

 Acceptance ratio         (%)  =  49.7438
 Diffusion constant  (Bohr^2)  = 2.7858E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.363986655969
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.222340538055
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.990179081523
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.758017624990
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.042090600154
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.125355981644
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.009625620964
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.842179039166
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 383

 Acceptance ratio         (%)  =  49.9116
 Diffusion constant  (Bohr^2)  = 2.6644E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.954026317866
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.833054604364
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.002806074093
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.172557543822
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.242844328360
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.232360109213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.726804371522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.251599933949
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 384

 Acceptance ratio         (%)  =  49.9963
 Diffusion constant  (Bohr^2)  = 2.6800E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.979735058596
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.001442370313
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.128914810198
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.256387250084
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.436940835038
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.473385734707
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.598596258251
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.688269688506
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 385

 Acceptance ratio         (%)  =  49.9293
 Diffusion constant  (Bohr^2)  = 2.8701E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.217185008308
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.947338131169
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.213340290342
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.479342449515
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.620286545607
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.307714101546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.965157988064
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.037157340912
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 386

 Acceptance ratio         (%)  =  49.9409
 Diffusion constant  (Bohr^2)  = 2.4839E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.131841586331
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.048090204691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.612292580073
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.176494955455
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.635695197151
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.325960711324
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.985574244895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.023918336419
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 387

 Acceptance ratio         (%)  =  49.7819
 Diffusion constant  (Bohr^2)  = 2.2094E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.410515392526
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.048689950036
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.402310667383
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.755931384730
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.914968748692
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.228495285528
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.781844899897
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.638380865677
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 388

 Acceptance ratio         (%)  =  50.0144
 Diffusion constant  (Bohr^2)  = 2.5197E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.476288424102
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.553815794238
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.264761670993
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.975707547748
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.485867624469
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.735477758643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.568110824941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.346765441829
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 389

 Acceptance ratio         (%)  =  49.8893
 Diffusion constant  (Bohr^2)  = 2.3826E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.027584756008
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.874948779876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.173595452756
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.472242125636
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.358296942014
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.167144218382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.709354949935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.183913789539
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 390

 Acceptance ratio         (%)  =  49.9009
 Diffusion constant  (Bohr^2)  = 2.4789E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.984922609246
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.545353123240
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.012888527702
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.480423932164
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.986039138615
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.372596026608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.721906692213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.363271526990
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 391

 Acceptance ratio         (%)  =  49.8777
 Diffusion constant  (Bohr^2)  = 2.8081E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.920919757432
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.435246706038
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.428232090873
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.421217475709
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.811929869599
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.453854846845
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.939431563609
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.673646847165
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 392

 Acceptance ratio         (%)  =  50.0442
 Diffusion constant  (Bohr^2)  = 2.5522E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.684945409309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.436030467898
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.914214849177
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.392399230456
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.576739283336
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.327609010503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.912644793104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.008296499264
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 393

 Acceptance ratio         (%)  =  49.5754
 Diffusion constant  (Bohr^2)  = 2.5248E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.530704415651
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.070477514444
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.443019496343
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.815561478242
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.056945336224
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.944338713258
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.467391948909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.466107899427
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 394

 Acceptance ratio         (%)  =  49.9702
 Diffusion constant  (Bohr^2)  = 2.5152E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.409319258125
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.114286144789
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.898938746464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.683591348139
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.979368809043
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.660330751185
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.644699536693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.004999976465
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 395

 Acceptance ratio         (%)  =  50.0707
 Diffusion constant  (Bohr^2)  = 2.5514E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.886158118476
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.548307205396
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.133173374073
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.718039542751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.890228730001
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.155075715513
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.526094122766
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.480789677252
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1000


 =========================================================================
 In block : 396

 Acceptance ratio         (%)  =  49.9484
 Diffusion constant  (Bohr^2)  = 2.4807E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.171372021420
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.201056629963
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.701475803828
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.201894977694
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.828192057512
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.432717533840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.890850769843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.629941178491
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 397

 Acceptance ratio         (%)  =  49.9577
 Diffusion constant  (Bohr^2)  = 2.3639E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.026283129455
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.453680238796
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.324715148563
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.195750058330
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.935726774381
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.888634933753
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.053399115208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.229037407074
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 398

 Acceptance ratio         (%)  =  50.1823
 Diffusion constant  (Bohr^2)  = 2.6614E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.151513724744
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.025795093181
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.983939154075
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.942083214969
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.633072224055
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.895605368200
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.826034660772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.297357068517
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 399

 Acceptance ratio         (%)  =  50.0428
 Diffusion constant  (Bohr^2)  = 2.5058E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.410348373695
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.067036838691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.923740932492
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.780445026292
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.933148618516
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.766926347534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.809710817880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.109635851830
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 400

 Acceptance ratio         (%)  =  50.2455
 Diffusion constant  (Bohr^2)  = 2.5615E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.475816451738
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.232449025254
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.118105767380
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.003762509506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.164028883122
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.279630768057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.572225241525
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.128565590347
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 401

 Acceptance ratio         (%)  =  50.2479
 Diffusion constant  (Bohr^2)  = 2.5057E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.627294607923
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.544527971802
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.967577018172
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.390626064543
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.627585985855
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.083821766338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.764609581662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.053201829469
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 402

 Acceptance ratio         (%)  =  49.6987
 Diffusion constant  (Bohr^2)  = 2.5390E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.201128227664
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.504964779825
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.173688905420
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.842413031016
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.161856413619
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.423662743596
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.444948033895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.859428876680
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 403

 Acceptance ratio         (%)  =  49.8786
 Diffusion constant  (Bohr^2)  = 2.3664E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.032127273695
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.235738206598
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.424812070075
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.613885933553
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.723628886422
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.474788635023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.471768488875
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.273350967430
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 404

 Acceptance ratio         (%)  =  50.1716
 Diffusion constant  (Bohr^2)  = 2.4578E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.149604790904
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.746247206885
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.207734041359
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.669220875833
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.351615403919
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.957195683394
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.719354094196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.410543006883
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 405

 Acceptance ratio         (%)  =  50.0805
 Diffusion constant  (Bohr^2)  = 2.4262E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.810390109487
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.450608622745
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.525335013179
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.600061403612
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.716762138362
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.934483267709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.424878339366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.773632933295
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 406

 Acceptance ratio         (%)  =  49.7833
 Diffusion constant  (Bohr^2)  = 2.7691E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.355364283128
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.022217483129
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.217673561161
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          52.413129639193
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.833345172386
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.558380171871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.619242288712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.227516944455
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 407

 Acceptance ratio         (%)  =  49.8219
 Diffusion constant  (Bohr^2)  = 2.4153E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.137324409307
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.073643617960
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.405101641238
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.736559664517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.666731433396
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.601809645347
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.923751006808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.655209928065
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 408

 Acceptance ratio         (%)  =  49.7935
 Diffusion constant  (Bohr^2)  = 2.5327E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.503448312794
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.063697813231
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.631221260304
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.198744707377
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.022909532154
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.764833111300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.801166416871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.013423773416
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 409

 Acceptance ratio         (%)  =  50.0400
 Diffusion constant  (Bohr^2)  = 2.4177E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.284430329692
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.097529887197
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.073946905408
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.050363923620
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.837723623018
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.194329151493
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.684320048307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.652267273796
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 410

 Acceptance ratio         (%)  =  49.8861
 Diffusion constant  (Bohr^2)  = 2.8217E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.099928229638
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.979800030912
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.269370740992
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.558941451072
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.535491666678
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.107795200228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.380798909774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.737512042867
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 411

 Acceptance ratio         (%)  =  50.1855
 Diffusion constant  (Bohr^2)  = 2.6243E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.192228470596
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.158714366850
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.967357331459
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.776000296069
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.806706243576
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.503713592889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.932725275844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.622305439380
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 412

 Acceptance ratio         (%)  =  50.1228
 Diffusion constant  (Bohr^2)  = 2.4034E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.568228619957
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.694291493258
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.961554473740
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.228817454222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.718283519345
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.754425067880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.379325793357
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.906617206132
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 413

 Acceptance ratio         (%)  =  49.8424
 Diffusion constant  (Bohr^2)  = 2.4884E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.012691251388
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.363896488086
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.561119508650
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.758342529214
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.832351145603
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.952015004299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.493575918938
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.709209769035
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 414

 Acceptance ratio         (%)  =  49.9386
 Diffusion constant  (Bohr^2)  = 2.7075E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.951095267546
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.676348182470
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.077256064870
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.478163947271
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.083206856145
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.947310884274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.606556907792
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.576039167374
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 415

 Acceptance ratio         (%)  =  49.8972
 Diffusion constant  (Bohr^2)  = 2.4752E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.086453209396
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.951296115138
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.071405179979
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.191514244820
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.493512730663
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.294597035778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.005651839797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.217542073356
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 416

 Acceptance ratio         (%)  =  49.9544
 Diffusion constant  (Bohr^2)  = 2.4774E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.279298549879
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.077915616562
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.459365130920
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.840814645278
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.812977572570
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.151395603774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.869513078946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.905139902602
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 417

 Acceptance ratio         (%)  =  49.8526
 Diffusion constant  (Bohr^2)  = 2.3923E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.905010021654
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.642161126036
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.870116773471
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.098072420905
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.002934553819
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.172422948853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.363321007715
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.187963505043
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 418

 Acceptance ratio         (%)  =  49.8996
 Diffusion constant  (Bohr^2)  = 2.5453E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.862186212416
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.234554945150
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.485581748718
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.736608552285
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.552504563695
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.215184163429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.276431956716
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.508743229592
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 419

 Acceptance ratio         (%)  =  49.9530
 Diffusion constant  (Bohr^2)  = 2.5973E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.003930800686
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.356489678781
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.398193609634
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.439897540488
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.816183885596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.957949758539
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.498632316575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.724498672440
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 420

 Acceptance ratio         (%)  =  49.7852
 Diffusion constant  (Bohr^2)  = 2.4520E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.992439876319
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.287742739373
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.118973055005
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.950203370638
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.735946021821
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.279832786435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.735628177171
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.719849368914
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 421

 Acceptance ratio         (%)  =  49.8721
 Diffusion constant  (Bohr^2)  = 2.5729E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.856947739632
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.620579116377
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.661958581395
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.703338046414
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.933290262138
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.230512548938
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.477402857153
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.313600046077
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 422

 Acceptance ratio         (%)  =  49.7996
 Diffusion constant  (Bohr^2)  = 2.3749E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.837345535949
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.515171330960
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.284429010682
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.053686690403
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.808280273038
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.414270395891
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.171689831827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.949139162897
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 423

 Acceptance ratio         (%)  =  49.9921
 Diffusion constant  (Bohr^2)  = 2.4426E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.168228854542
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.240158677293
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.900209256201
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.560259835110
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.864150937964
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.717128116526
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.427249514034
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.845970459543
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 424

 Acceptance ratio         (%)  =  49.8540
 Diffusion constant  (Bohr^2)  = 2.4640E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.133229619269
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.426501503217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.084057364374
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.741613225531
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.015494528616
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.678902122821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.196281349455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.501884698018
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 425

 Acceptance ratio         (%)  =  49.9828
 Diffusion constant  (Bohr^2)  = 2.5625E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.158969175137
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.934853785091
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.759226614046
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.583599443001
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.549586366357
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.928719792191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.569071242330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.090765083782
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 426

 Acceptance ratio         (%)  =  50.0074
 Diffusion constant  (Bohr^2)  = 2.5629E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.066463930253
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.892602735135
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.574775044956
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.256947354778
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.414830071517
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.133853920102
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.399275472011
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.850591480392
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 427

 Acceptance ratio         (%)  =  49.9321
 Diffusion constant  (Bohr^2)  = 2.5249E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.865541227626
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.639462763059
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.487536690487
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          49.335610617914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.960767396814
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.387933874533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.488444210814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.139742939467
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 428

 Acceptance ratio         (%)  =  50.0595
 Diffusion constant  (Bohr^2)  = 2.5505E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.212966105577
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.492861376482
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.923179569484
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.353497762485
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.161590888189
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.102317570939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.489786007833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.225877548705
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 429

 Acceptance ratio         (%)  =  50.0595
 Diffusion constant  (Bohr^2)  = 2.6496E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.402917613105
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.269933912771
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.598573035083
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.927212157396
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.128614932005
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.904476788840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.707403428895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.674311708050
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 430

 Acceptance ratio         (%)  =  49.8521
 Diffusion constant  (Bohr^2)  = 2.6344E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.148266017651
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.642247696911
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.099724666342
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.557201635772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.246277120692
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.322790525494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.864181173026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.295113526841
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 431

 Acceptance ratio         (%)  =  49.7912
 Diffusion constant  (Bohr^2)  = 2.5826E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.673332995044
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.525230254318
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.862545472731
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.199860691144
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.654326655492
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.206134697370
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.065724135752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.205262782891
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 432

 Acceptance ratio         (%)  =  49.8930
 Diffusion constant  (Bohr^2)  = 2.6301E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.901663476703
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.033278978141
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.249602238272
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.465925498403
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.390705860973
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.107565635326
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.368638330238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.870366833939
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 433

 Acceptance ratio         (%)  =  49.9172
 Diffusion constant  (Bohr^2)  = 2.6982E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.025416949621
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.652510587866
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.010910773025
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.369310958185
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.133690943616
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.243929819722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.337264783984
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.959644020647
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 434

 Acceptance ratio         (%)  =  49.9512
 Diffusion constant  (Bohr^2)  = 2.6242E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.256283839565
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.119135697711
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.321188765207
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.523241832702
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.831182943406
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.105675187310
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.549689726061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.612831595345
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 435

 Acceptance ratio         (%)  =  49.9623
 Diffusion constant  (Bohr^2)  = 2.7263E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.218848450663
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.094224381643
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.661826785544
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.229429189445
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.768836238435
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.010282855062
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.408836427226
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.629717333728
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 436

 Acceptance ratio         (%)  =  49.8828
 Diffusion constant  (Bohr^2)  = 2.6286E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.192417456969
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.573441860224
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.544107116377
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.514772372530
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.221622723322
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.555393177681
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.761114468140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.984098567137
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 437

 Acceptance ratio         (%)  =  50.0698
 Diffusion constant  (Bohr^2)  = 2.7065E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.302171303988
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.229877197930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.142620860472
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.055364523013
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.987811908047
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.729126249316
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.881263851326
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.164325693963
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 438

 Acceptance ratio         (%)  =  49.8270
 Diffusion constant  (Bohr^2)  = 2.6036E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.149906414783
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.613031242623
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.145086878495
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.677142514367
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.218701063535
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.108319437267
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.206645556635
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.879625055833
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 439

 Acceptance ratio         (%)  =  49.7805
 Diffusion constant  (Bohr^2)  = 2.6710E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.456048909636
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.543635934154
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.564289192676
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.584942451197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.455448249919
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.156865652108
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.180647670865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.568333768838
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 440

 Acceptance ratio         (%)  =  49.9456
 Diffusion constant  (Bohr^2)  = 2.7945E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.275240384482
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.270190884005
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.500599275630
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.731007667254
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.001194674617
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.905458713015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.721866744654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.815213357023
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 441

 Acceptance ratio         (%)  =  50.1214
 Diffusion constant  (Bohr^2)  = 2.6545E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.666300156317
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.596061482509
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.272206533569
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.948351584629
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.718125044955
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.604634357709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.710570595339
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.387811192674
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 442

 Acceptance ratio         (%)  =  49.9958
 Diffusion constant  (Bohr^2)  = 2.9589E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.539219855928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.819171614352
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.133665578818
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.448159543283
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.814154876409
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.995438244381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.589225331792
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.779632211002
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 443

 Acceptance ratio         (%)  =  49.7898
 Diffusion constant  (Bohr^2)  = 2.4687E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.963533742211
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.929172942661
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.100914622473
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.272656302285
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.348470091002
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.145027456328
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.825343717682
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.331846170352
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 444

 Acceptance ratio         (%)  =  50.2237
 Diffusion constant  (Bohr^2)  = 2.3839E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.040220223684
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.675260077852
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.432519561925
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.189779045998
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.171243707666
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.252909632095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.468551278852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.044397939092
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 445

 Acceptance ratio         (%)  =  49.9428
 Diffusion constant  (Bohr^2)  = 2.7227E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.985255240254
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.828754353724
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.885225953317
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.941697552910
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.269773000107
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.176719333753
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.394508181192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.948015847331
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 446

 Acceptance ratio         (%)  =  50.0530
 Diffusion constant  (Bohr^2)  = 2.7714E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.632223564560
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.569310374991
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.180737889389
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.792165403788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.657297345680
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.635800086261
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.163569524483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.870472092542
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 447

 Acceptance ratio         (%)  =  49.8544
 Diffusion constant  (Bohr^2)  = 2.6500E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.415856510098
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.478808646261
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.178614587192
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.878420528122
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.350428562489
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.363996912559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.777092319314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.062666844267
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 448

 Acceptance ratio         (%)  =  49.7680
 Diffusion constant  (Bohr^2)  = 2.4160E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.420651757294
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.283796808534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.144494121167
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.005191433799
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.160211971957
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.174240932650
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.658608336017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.324155431409
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 449

 Acceptance ratio         (%)  =  50.1163
 Diffusion constant  (Bohr^2)  = 2.5079E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.319982027882
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.750002308959
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.023596402563
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.297190496168
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.525747742970
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.775938045632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.421990255632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.120304467031
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 450

 Acceptance ratio         (%)  =  49.9595
 Diffusion constant  (Bohr^2)  = 2.5477E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.542735035815
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.889072210297
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.196344766892
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.503617323487
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.887570652242
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.773389645320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.262161554733
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.601201257171
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 451

 Acceptance ratio         (%)  =  50.0256
 Diffusion constant  (Bohr^2)  = 2.3649E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.597133559941
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.493709157066
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.673176206945
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.852643256824
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.546606123136
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.816721626685
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.552637579564
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.189309829742
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 452

 Acceptance ratio         (%)  =  49.9912
 Diffusion constant  (Bohr^2)  = 2.3949E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.439155680240
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.100894647166
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.456347179326
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.811799711486
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.995813733535
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.772832388586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.100617851612
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.331971729492
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 453

 Acceptance ratio         (%)  =  50.1814
 Diffusion constant  (Bohr^2)  = 2.3042E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.936137769240
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.602221631466
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.608852643215
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.615483654963
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.994122806835
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.412294104100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.868974931769
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.462558020834
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 454

 Acceptance ratio         (%)  =  50.0019
 Diffusion constant  (Bohr^2)  = 2.3832E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.370613793468
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.718347109480
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.543082322702
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.367817535925
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.544724309077
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.022044108394
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.960348961057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.393580543586
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 455

 Acceptance ratio         (%)  =  49.8493
 Diffusion constant  (Bohr^2)  = 2.3938E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.123495930521
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.585484433646
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.905812266006
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.226140098366
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.164743770296
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.346449042056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.969389705882
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.458196893529
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 456

 Acceptance ratio         (%)  =  49.9014
 Diffusion constant  (Bohr^2)  = 2.3314E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.209611097775
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.621239581527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.907389522821
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.193539464114
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.286614085431
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.916303525921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.192272198932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.989354587580
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 457

 Acceptance ratio         (%)  =  49.8117
 Diffusion constant  (Bohr^2)  = 2.5024E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.226713223837
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.943093168475
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.851321157890
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.759549147306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.625569798441
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.813965256398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.243120057670
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.803585002831
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 458

 Acceptance ratio         (%)  =  50.0605
 Diffusion constant  (Bohr^2)  = 2.6620E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.362713062299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.632520345456
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.228623636634
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.824726927812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.450996813884
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.814654777675
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.926872670052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.661221078493
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 459

 Acceptance ratio         (%)  =  50.0470
 Diffusion constant  (Bohr^2)  = 2.5969E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.679053383434
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.557034414482
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.618000509485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.678966604488
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.691851204045
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.007487334689
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.503407303117
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.804068764383
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 460

 Acceptance ratio         (%)  =  50.3227
 Diffusion constant  (Bohr^2)  = 2.6930E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.042272466245
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.513941864458
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.566716550165
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.619491235871
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.011977736833
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.824601462933
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.675805654888
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.839226455122
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 461

 Acceptance ratio         (%)  =  50.0014
 Diffusion constant  (Bohr^2)  = 2.5660E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.947384123510
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.861908803575
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.017263578000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.172618352425
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.265056333214
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.896889177351
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.069090892387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.907145381822
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 462

 Acceptance ratio         (%)  =  50.1711
 Diffusion constant  (Bohr^2)  = 2.6753E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.030515654733
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.384531766726
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.166064351381
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.947596936036
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.870810827589
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.889905891422
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.980494728255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.219778009244
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 463

 Acceptance ratio         (%)  =  50.0707
 Diffusion constant  (Bohr^2)  = 2.6728E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.362131325661
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.244662676714
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.391876626802
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.539090576890
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.062557408504
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.016821144592
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.619270938368
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.539892385272
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 464

 Acceptance ratio         (%)  =  49.9605
 Diffusion constant  (Bohr^2)  = 2.8136E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.417028808611
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.088012210693
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.865751572065
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.643490933436
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.960804425433
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.966608059755
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.555120349225
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.627707864037
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 465

 Acceptance ratio         (%)  =  50.0837
 Diffusion constant  (Bohr^2)  = 2.8791E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.755956004320
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.149115738512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.738695765452
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.328275792393
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.360835148961
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.216519716778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.707707431073
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.130352565334
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 466

 Acceptance ratio         (%)  =  49.9600
 Diffusion constant  (Bohr^2)  = 2.5966E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.352708596546
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.950535428240
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.135067860782
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.319600293325
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.759007430915
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.112740273724
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.515940523539
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.644192818900
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 467

 Acceptance ratio         (%)  =  49.8707
 Diffusion constant  (Bohr^2)  = 2.5871E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.280066389109
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.138958256701
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.435472418594
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.731986580487
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.874788051939
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.171427366005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.368379898729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.322164480785
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 468

 Acceptance ratio         (%)  =  49.9795
 Diffusion constant  (Bohr^2)  = 2.6443E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.783022133618
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.616627436257
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.833349174573
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          49.050070912888
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.855412976004
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.756464982381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.599205759005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.987327800621
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 469

 Acceptance ratio         (%)  =  49.9270
 Diffusion constant  (Bohr^2)  = 2.5038E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.594154580338
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.317246521451
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.875073588900
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.432900656348
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.367164507918
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.161648895579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.048253897593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.519440494096
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 470

 Acceptance ratio         (%)  =  50.1046
 Diffusion constant  (Bohr^2)  = 2.4437E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.939165661302
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.579883301631
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.995885807977
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.411888314324
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.974812369062
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.005552346476
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.024349475149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.043984759611
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 471

 Acceptance ratio         (%)  =  49.8689
 Diffusion constant  (Bohr^2)  = 2.5495E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.132071228904
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.480977410680
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.401361763747
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.321746116815
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.068812045713
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.312752270122
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.935381163778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.553816847943
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 472

 Acceptance ratio         (%)  =  49.8889
 Diffusion constant  (Bohr^2)  = 2.5226E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.176816267209
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.770136454866
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.529608471160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.289080487453
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.402716128205
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.030018222565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.770620012864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.337885662095
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 473

 Acceptance ratio         (%)  =  50.2037
 Diffusion constant  (Bohr^2)  = 2.4971E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.428159693429
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.076537294186
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.379124995373
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.681712696560
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.960460393745
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.704830200688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.297157221056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.631866626623
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 474

 Acceptance ratio         (%)  =  50.2232
 Diffusion constant  (Bohr^2)  = 2.6462E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.963498967489
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.840456666463
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.297909362948
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.755362059432
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.259719040082
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.988317769232
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.154713002065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.906676192750
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 475

 Acceptance ratio         (%)  =  49.7875
 Diffusion constant  (Bohr^2)  = 2.5072E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.007316500319
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.295643493621
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.293604831121
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.291566168620
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.758723400069
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.417787958645
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.521511667625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.345000308910
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 476

 Acceptance ratio         (%)  =  49.8340
 Diffusion constant  (Bohr^2)  = 2.5268E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.698598012365
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.298056963108
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.792604606877
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.287152250646
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.452418381602
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.965240319573
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.857369608821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.439710907646
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 477

 Acceptance ratio         (%)  =  50.1302
 Diffusion constant  (Bohr^2)  = 2.6275E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.314289979986
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.101520250217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.819991904668
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.538463559118
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.871573636332
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.772230378710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.393997740002
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.750193724960
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 478

 Acceptance ratio         (%)  =  49.9637
 Diffusion constant  (Bohr^2)  = 2.4990E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.355448499276
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.667904963492
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.702941729224
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.737978494957
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.479116868897
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.056114585061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.256370525271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.721139071312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 479

 Acceptance ratio         (%)  =  49.9568
 Diffusion constant  (Bohr^2)  = 2.4191E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.037717429259
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.088344135930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.252226523857
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.416108911784
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.581824971319
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.865350804125
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.004684322519
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.557508547075
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 480

 Acceptance ratio         (%)  =  50.1386
 Diffusion constant  (Bohr^2)  = 2.6039E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.908422196411
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.984392788440
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.995115790355
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.005838792269
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.348578390981
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.010994333651
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.189688322872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.830115598240
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 481

 Acceptance ratio         (%)  =  50.0870
 Diffusion constant  (Bohr^2)  = 2.5699E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.216524539719
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.863903861216
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.561889822568
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.259875783920
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.536191807064
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.425134949498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.815331418119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.854004661557
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 482

 Acceptance ratio         (%)  =  50.0033
 Diffusion constant  (Bohr^2)  = 2.6024E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.673928993709
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.365909063494
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.479414276220
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.592919488945
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.495601463333
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.077925165853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.632352310065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.058825680879
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 483

 Acceptance ratio         (%)  =  50.0498
 Diffusion constant  (Bohr^2)  = 2.4985E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.289752675215
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.980723024871
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.638097069379
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.295471113887
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.726239106216
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.268672938903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.746196422195
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.751284377076
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 484

 Acceptance ratio         (%)  =  50.1307
 Diffusion constant  (Bohr^2)  = 2.4119E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.897793270991
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.862543003246
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.098937026192
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.335331049137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.216099680366
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.231421439176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.858718563382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.411197443840
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 485

 Acceptance ratio         (%)  =  49.8540
 Diffusion constant  (Bohr^2)  = 2.4547E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.498110317012
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.310528057052
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.786808556598
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.263089056144
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.264401780193
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.052956835710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.530297505920
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.212938890017
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 486

 Acceptance ratio         (%)  =  50.1288
 Diffusion constant  (Bohr^2)  = 2.4358E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.611646817684
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.994954283125
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.569217447675
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.143480612226
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.062364506938
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.653373180310
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.690999902213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.975262214965
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 487

 Acceptance ratio         (%)  =  50.0084
 Diffusion constant  (Bohr^2)  = 2.6199E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.843990806136
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.103417907262
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.354022447165
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.604626987068
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.403172119527
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.925923286155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.882110825811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.553015420128
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 488

 Acceptance ratio         (%)  =  49.9893
 Diffusion constant  (Bohr^2)  = 2.6863E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.282917503206
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.021879243862
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.968605801800
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.915332359738
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.760560153198
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.479391397894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.609684516572
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.369732965481
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 489

 Acceptance ratio         (%)  =  49.8982
 Diffusion constant  (Bohr^2)  = 2.8243E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.860951898724
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.305500274469
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.363562963761
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.421625653052
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.622215579322
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.859482126090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.448474377310
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.966776671898
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 490

 Acceptance ratio         (%)  =  49.9847
 Diffusion constant  (Bohr^2)  = 2.7266E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.273994896521
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.156956852840
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.793943867360
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.430930881880
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.886715155490
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.018418101438
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.665691483243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.760558226314
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 491

 Acceptance ratio         (%)  =  49.9670
 Diffusion constant  (Bohr^2)  = 2.3409E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.424347415762
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.268472299734
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.277734967084
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.286997634433
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.148583121625
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.285764604401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.803015605412
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.368667879387
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 492

 Acceptance ratio         (%)  =  49.9707
 Diffusion constant  (Bohr^2)  = 2.5687E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.079968700199
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.202929775885
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.350865506044
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.498801236203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.738661882212
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.965950107736
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.542139504672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.837527514723
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 493

 Acceptance ratio         (%)  =  50.2041
 Diffusion constant  (Bohr^2)  = 2.5991E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.562586476298
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.329890703461
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.410851982597
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.491813261734
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.348240585889
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.928773163347
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.996230497660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.719216748424
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 494

 Acceptance ratio         (%)  =  50.0363
 Diffusion constant  (Bohr^2)  = 2.6013E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.716613684674
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.092599417886
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.197803120140
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.303006822394
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.264976508689
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.178986342949
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.568059047331
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.124096195692
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 495

 Acceptance ratio         (%)  =  50.0921
 Diffusion constant  (Bohr^2)  = 2.5564E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.026120288951
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.726802497727
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.526537464211
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.326272430695
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.208686192808
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.331395860197
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.586210191032
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.046128138027
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 496

 Acceptance ratio         (%)  =  49.7977
 Diffusion constant  (Bohr^2)  = 2.6666E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.837583492138
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.138453893454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.589446841719
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.040439789983
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.431800791721
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.117867830899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.216781959296
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.667113336676
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 497

 Acceptance ratio         (%)  =  50.0102
 Diffusion constant  (Bohr^2)  = 2.7090E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.562744546180
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.632311096876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.236200049788
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.840089002700
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.650819049186
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.121437596260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.711655566795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.939398921350
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 498

 Acceptance ratio         (%)  =  50.1177
 Diffusion constant  (Bohr^2)  = 2.5417E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.224520240354
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.373961590424
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.814196729011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.254431867598
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.054245236907
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.248622666265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.510123605221
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.207255702049
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 499

 Acceptance ratio         (%)  =  50.0512
 Diffusion constant  (Bohr^2)  = 2.5996E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.317278186490
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.352448850546
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.114786590886
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.877124331227
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.125490443165
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.406777089695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.507336219832
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.975068686972
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 500

 Acceptance ratio         (%)  =  49.8968
 Diffusion constant  (Bohr^2)  = 2.5193E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.480747736725
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.875601108050
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.987396294022
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.099191479993
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.812112250904
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.116572414341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.189654711509
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.260970046263
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 501

 Acceptance ratio         (%)  =  49.9791
 Diffusion constant  (Bohr^2)  = 2.4951E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.942968401957
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.442328897571
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.807839986938
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.173351076306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.841060705658
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.996003381071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.588405566597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.751341479868
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 502

 Acceptance ratio         (%)  =  49.9233
 Diffusion constant  (Bohr^2)  = 2.8021E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.169742180029
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.755204743298
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.318568782460
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.881932821622
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.380710329457
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.145021820579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.692255337853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.166523187817
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 503

 Acceptance ratio         (%)  =  50.0209
 Diffusion constant  (Bohr^2)  = 2.5738E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.288325349878
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.356306827710
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.950070711483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.543834595256
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.100395583717
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.130757946136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.764898366678
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.533744836826
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 504

 Acceptance ratio         (%)  =  50.0037
 Diffusion constant  (Bohr^2)  = 2.5392E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.819013370300
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.348198435797
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.109832678545
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.871466921292
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.622975212226
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.099629182444
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.906738413110
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.184134018440
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 505

 Acceptance ratio         (%)  =  49.9544
 Diffusion constant  (Bohr^2)  = 2.5610E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.015413806451
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.713507670461
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.138079062574
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.562650454687
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.184684883041
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.048832388849
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.362384234847
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.128866962957
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 506

 Acceptance ratio         (%)  =  49.9098
 Diffusion constant  (Bohr^2)  = 2.4735E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.052251598504
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.951771000653
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.113705414962
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.275639829272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.459786005286
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.324615227108
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.567614313414
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.783213081020
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 507

 Acceptance ratio         (%)  =  49.9926
 Diffusion constant  (Bohr^2)  = 2.7270E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.351792692204
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.621443812753
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.143118248005
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.664792683258
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.428999911087
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.200335915114
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.202648779837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.573312953636
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 508

 Acceptance ratio         (%)  =  49.9423
 Diffusion constant  (Bohr^2)  = 2.6483E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -63.161966689509
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.921487099024
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.058316309838
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.195145520652
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.539217194663
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.904886664843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.857283951647
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.413180092141
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 509

 Acceptance ratio         (%)  =  50.0005
 Diffusion constant  (Bohr^2)  = 2.6321E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.207055908086
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.031181229890
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.719318973442
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.407456716995
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.694000544105
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.135511084793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.771383380987
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.941871752089
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 510

 Acceptance ratio         (%)  =  49.8358
 Diffusion constant  (Bohr^2)  = 2.5282E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.999192152289
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.412062457872
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.971369552063
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.530676646253
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.867018016290
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.156839466937
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.665565684796
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.641708201568
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 511

 Acceptance ratio         (%)  =  49.7233
 Diffusion constant  (Bohr^2)  = 2.7193E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.289140579799
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.012792599312
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          52.742563627330
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          63.472334655347
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.757696585241
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.174975584717
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.288018915200
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.355346745242
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 512

 Acceptance ratio         (%)  =  49.9693
 Diffusion constant  (Bohr^2)  = 2.7313E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.050752633374
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.622547338372
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.671246849707
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.719946361042
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.129063377875
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.986441265059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.225195999413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.109691356478
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 513

 Acceptance ratio         (%)  =  50.0818
 Diffusion constant  (Bohr^2)  = 2.5690E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.059148059063
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.222182835182
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.160816079006
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.099449322831
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.737094300375
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.366872216729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.095739880918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.991773363814
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 514

 Acceptance ratio         (%)  =  50.1474
 Diffusion constant  (Bohr^2)  = 2.6099E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.594125322227
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.586708251888
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.843995318909
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.101282385931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.636596980244
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.692265212508
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.027197892379
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.698335699627
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 515

 Acceptance ratio         (%)  =  49.8661
 Diffusion constant  (Bohr^2)  = 2.7054E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.809717964906
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.434467786770
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.818462905000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.202458023231
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.699949157805
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.327163822523
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.428344534023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.401231553696
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 516

 Acceptance ratio         (%)  =  49.9321
 Diffusion constant  (Bohr^2)  = 2.6681E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.083014391141
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.513560067600
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.186728984629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.859897901657
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.052337864871
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.375270578900
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.039133899712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.611525455941
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 517

 Acceptance ratio         (%)  =  49.7759
 Diffusion constant  (Bohr^2)  = 2.4005E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.984579437481
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.301106640067
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.008460572289
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.715814504511
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.741449483677
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.308129999264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.759502092728
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.709922609787
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 518

 Acceptance ratio         (%)  =  49.9377
 Diffusion constant  (Bohr^2)  = 2.6169E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.140497145500
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.826436836152
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.308924101404
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.791411366655
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.422697387781
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.169185157461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.470327500483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.878444955241
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 519

 Acceptance ratio         (%)  =  49.9065
 Diffusion constant  (Bohr^2)  = 2.4792E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.039506189488
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.154689267495
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.840894400283
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.527099533070
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.649958863112
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.565330213795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.516496488450
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.301207411543
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 520

 Acceptance ratio         (%)  =  49.9870
 Diffusion constant  (Bohr^2)  = 2.4129E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.829221562156
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.035190400105
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.736272523630
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.437354647154
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.320175368390
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.330123827521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.551380714066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.901081518155
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 521

 Acceptance ratio         (%)  =  50.0153
 Diffusion constant  (Bohr^2)  = 2.4821E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.144595240703
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.289558969688
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.603385619217
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.917212268746
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.889917616521
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.739644735786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.302834959719
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.673272607412
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 522

 Acceptance ratio         (%)  =  49.7735
 Diffusion constant  (Bohr^2)  = 2.5228E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.886741914555
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.747343348208
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.769799941581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.792256534954
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.089848668892
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.331305348238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.915844207182
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.494690190052
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 523

 Acceptance ratio         (%)  =  49.6033
 Diffusion constant  (Bohr^2)  = 2.4760E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.389225397915
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.817779842517
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.227942125708
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.638104408898
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.662768646561
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.354644945772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.390492712694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.373079120361
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 524

 Acceptance ratio         (%)  =  49.8531
 Diffusion constant  (Bohr^2)  = 2.5295E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.139134875840
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.627783598741
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.714801690581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.801819782422
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.222681880710
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.523560008133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.146508288292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.400266399450
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 525

 Acceptance ratio         (%)  =  49.7563
 Diffusion constant  (Bohr^2)  = 2.4722E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.340406462290
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.898223262871
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.961383458734
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.024543654596
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.694393131291
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.844249316835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.374315431152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.835672983026
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 526

 Acceptance ratio         (%)  =  49.7963
 Diffusion constant  (Bohr^2)  = 2.5607E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.389550119261
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.879449584023
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.925402900711
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.971356217399
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.724763109414
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.283707693518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.617673813395
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.609203010463
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 527

 Acceptance ratio         (%)  =  49.8847
 Diffusion constant  (Bohr^2)  = 2.5731E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.438404165307
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.598431443130
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.792101450848
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.985771458566
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.492599014567
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.140510427706
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.330829128540
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.697719686267
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 528

 Acceptance ratio         (%)  =  50.1116
 Diffusion constant  (Bohr^2)  = 2.3405E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.714975143176
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.221847106287
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.097639177163
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.973431248040
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.392585655593
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.400505020975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.925291078513
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.132200401945
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 529

 Acceptance ratio         (%)  =  49.9000
 Diffusion constant  (Bohr^2)  = 2.5264E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.520697628639
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.228494582200
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.529076880281
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.829659178362
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.204955616968
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.957386259826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.420108918291
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.257767041497
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 530

 Acceptance ratio         (%)  =  50.0949
 Diffusion constant  (Bohr^2)  = 2.7661E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.337580845852
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.579950550062
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.897058750470
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.214166950878
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.373294802044
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.221932703509
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.546837297672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.951609792120
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 531

 Acceptance ratio         (%)  =  49.8019
 Diffusion constant  (Bohr^2)  = 2.4500E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.743597886971
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.649413158100
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.750191892190
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.850970626281
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.848774451200
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.115787073843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.505133407466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.540571882423
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 532

 Acceptance ratio         (%)  =  49.8419
 Diffusion constant  (Bohr^2)  = 2.5482E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.920943960035
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.644428791485
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.045508976847
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.446589162209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.021136157648
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.792273577852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.538537563411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.725127827911
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 533

 Acceptance ratio         (%)  =  50.1116
 Diffusion constant  (Bohr^2)  = 2.6170E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.969945249036
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.372040071359
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.201885511863
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.031730952367
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.797748726524
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.414955388999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.087290719725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.874586604202
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 534

 Acceptance ratio         (%)  =  49.8154
 Diffusion constant  (Bohr^2)  = 2.5477E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.372009873522
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.395387033137
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.817593999614
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.239800966091
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.223160312788
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.193215652406
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.208927023148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.792551057954
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 535

 Acceptance ratio         (%)  =  50.0214
 Diffusion constant  (Bohr^2)  = 2.5041E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.569554030474
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.557749328226
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.645546433863
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.733343539500
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.583066764830
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.294001411275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.893092948264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.016024772159
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 536

 Acceptance ratio         (%)  =  49.8940
 Diffusion constant  (Bohr^2)  = 2.6067E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.210428214836
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.641995632263
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.260284263906
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.878572895550
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.308187253228
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.314716727849
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.268733222600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.645829241524
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 537

 Acceptance ratio         (%)  =  49.9326
 Diffusion constant  (Bohr^2)  = 2.5991E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.866564529649
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.933843116896
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.466115558188
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.998387999479
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.256171052674
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.829592329876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.950490591798
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.864727209248
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 538

 Acceptance ratio         (%)  =  50.2018
 Diffusion constant  (Bohr^2)  = 2.6904E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.063763303420
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.071670454413
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.772678264210
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.473686074007
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.591197163963
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.139427295973
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.278963282306
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.548338822371
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 539

 Acceptance ratio         (%)  =  49.9554
 Diffusion constant  (Bohr^2)  = 2.5360E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.066969959358
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.593731990377
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.920768076287
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.247804162197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.116465355865
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.920011133565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.499118239337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.462641749907
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 540

 Acceptance ratio         (%)  =  49.9214
 Diffusion constant  (Bohr^2)  = 2.6232E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.206721878828
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.821581585944
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.107119113030
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.392656640116
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.484066870901
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.937204540083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.254958769262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.833687358277
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 541

 Acceptance ratio         (%)  =  49.9451
 Diffusion constant  (Bohr^2)  = 2.6869E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.684018346160
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.067160348643
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.824363275854
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.581566203064
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.206942100932
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.334644825830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.284201630591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.742614703829
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 542

 Acceptance ratio         (%)  =  50.1200
 Diffusion constant  (Bohr^2)  = 2.6926E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.881097751104
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.442363518412
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.538488051502
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.634612584592
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.779224675645
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.678138046258
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.478104977764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.020742255860
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 543

 Acceptance ratio         (%)  =  49.9298
 Diffusion constant  (Bohr^2)  = 2.4915E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.631871769259
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.516293819932
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.550589594961
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.584885369990
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.603928995321
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.117817749209
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.577733968911
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.855987224382
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 544

 Acceptance ratio         (%)  =  49.9154
 Diffusion constant  (Bohr^2)  = 2.6373E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.277123513667
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.518869346171
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.096207029388
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.673544712604
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.251756265968
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.278458046784
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.501004700146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.970790387394
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 545

 Acceptance ratio         (%)  =  49.7563
 Diffusion constant  (Bohr^2)  = 2.6600E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.781535347093
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.843004676910
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.474963341494
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.106922006078
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.080303430133
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.406334683221
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.238341329272
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.751703215918
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 546

 Acceptance ratio         (%)  =  49.9949
 Diffusion constant  (Bohr^2)  = 2.7354E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.365403224848
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.463291366618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.904251781881
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          52.345212197144
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.284457997596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.892178292737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.687525784847
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.510889494514
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 547

 Acceptance ratio         (%)  =  50.0256
 Diffusion constant  (Bohr^2)  = 2.5470E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.137904532678
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.941726631472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.326105703112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.710484774752
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.535394570280
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.429085008757
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.363133887982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.398654308946
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 548

 Acceptance ratio         (%)  =  50.1270
 Diffusion constant  (Bohr^2)  = 2.5278E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.075499814874
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.653511260201
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.064723409579
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.475935558957
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.184774481204
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.791745010177
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.283423046554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.306903555173
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 549

 Acceptance ratio         (%)  =  49.7670
 Diffusion constant  (Bohr^2)  = 2.4298E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.138595759115
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.163792710611
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.248986954528
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.334181198446
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.758151875855
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.226685959377
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.203807578775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.218969743543
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 550

 Acceptance ratio         (%)  =  50.0256
 Diffusion constant  (Bohr^2)  = 2.5923E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.723243134475
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.533368712944
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.047186572616
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.561004432288
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.712375253548
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.659593093765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.659431898806
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.287463551492
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 551

 Acceptance ratio         (%)  =  49.8591
 Diffusion constant  (Bohr^2)  = 2.4999E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.304905132214
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.187981876082
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.796669171294
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.405356466506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.948650414425
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.075519653754
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.801613587300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.777443519122
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 552

 Acceptance ratio         (%)  =  49.8861
 Diffusion constant  (Bohr^2)  = 2.6858E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.981337646261
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.380840025504
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.242816728456
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.104793431408
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.817941077895
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.437143746709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.210351752216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.955266927612
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 553

 Acceptance ratio         (%)  =  49.8475
 Diffusion constant  (Bohr^2)  = 2.8961E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.649717546525
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.132849810381
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.756182936181
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.379516061981
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.238330763035
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.291772493727
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.105052085773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.574948829012
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 554

 Acceptance ratio         (%)  =  50.1544
 Diffusion constant  (Bohr^2)  = 2.9221E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.824914662146
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.037169807886
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.105973073517
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.174776339148
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.317847876161
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.808492306227
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.683709229885
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.557369047497
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 555

 Acceptance ratio         (%)  =  50.0735
 Diffusion constant  (Bohr^2)  = 2.5797E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.988974257866
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.497481826860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.142321191321
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.787160555783
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.942219490855
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.211741095130
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.628049219577
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.474088633593
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 556

 Acceptance ratio         (%)  =  49.8903
 Diffusion constant  (Bohr^2)  = 2.7787E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.558484024140
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.855541038072
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.708587023257
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.561633008443
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.869788468341
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.110383590594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.580655522228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.600483463293
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 557

 Acceptance ratio         (%)  =  49.7824
 Diffusion constant  (Bohr^2)  = 2.6685E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.830814759394
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.775540546819
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.527283382464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.279026218109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.062118712342
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.199984524787
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.407547941652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.145444704522
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 558

 Acceptance ratio         (%)  =  49.9205
 Diffusion constant  (Bohr^2)  = 2.5679E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.020884636683
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.870584991344
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.778370648207
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.686156305070
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.347233034157
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.688283714572
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.951077983113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.915561234384
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 559

 Acceptance ratio         (%)  =  50.1158
 Diffusion constant  (Bohr^2)  = 2.3581E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.846667493741
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.881034211025
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.632131394093
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.383228577161
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.183465110894
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.111122018330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.995421039350
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.700833910125
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 560

 Acceptance ratio         (%)  =  50.0153
 Diffusion constant  (Bohr^2)  = 2.3616E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.130085163334
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.336350645534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.080301933247
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.824253220961
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.922199214997
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.410842873362
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.074526766179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.741484677820
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 561

 Acceptance ratio         (%)  =  50.0163
 Diffusion constant  (Bohr^2)  = 2.5745E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.506761559024
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.130521862889
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.512709505168
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.894897147447
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.093046828042
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.532454499257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.144139018762
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.518637691463
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 562

 Acceptance ratio         (%)  =  50.1907
 Diffusion constant  (Bohr^2)  = 2.4119E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.633438939985
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.192308509598
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.097460565664
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.002612621730
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.281510855712
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.233207599673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.212763599409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.698045144023
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 563

 Acceptance ratio         (%)  =  50.2088
 Diffusion constant  (Bohr^2)  = 2.7606E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.079391333316
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.150987402705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.156006984571
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.161026566437
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.686142142151
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.273612784325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.792866960602
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.833112034126
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 564

 Acceptance ratio         (%)  =  50.0367
 Diffusion constant  (Bohr^2)  = 2.8140E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.798010759954
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.230440654901
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.250738945385
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.271037235869
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.484214820985
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.521112764817
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.726009292516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.720681706714
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 565

 Acceptance ratio         (%)  =  49.9572
 Diffusion constant  (Bohr^2)  = 2.8530E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.507260506916
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.643885036659
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.639540466982
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.635195897305
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.606908949704
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.064323874485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.247252010531
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.576019186343
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 566

 Acceptance ratio         (%)  =  49.8228
 Diffusion constant  (Bohr^2)  = 2.3247E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.248379945407
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.467079636804
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.456372605105
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.445665573406
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.171222988340
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.095255840264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.352117059136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.085638230533
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 567

 Acceptance ratio         (%)  =  50.0302
 Diffusion constant  (Bohr^2)  = 2.4669E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.175068782308
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.386521869700
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.269306618962
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.152091368224
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.017354058138
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.617652566503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.472275287177
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.837268662536
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 568

 Acceptance ratio         (%)  =  49.9744
 Diffusion constant  (Bohr^2)  = 2.5147E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.003584727299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.972754336592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.247965504455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.523176672318
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.432102470020
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.275974878017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.623435035187
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.915357687149
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 569

 Acceptance ratio         (%)  =  49.9884
 Diffusion constant  (Bohr^2)  = 2.6334E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.794176192581
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.632200476349
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.247718193793
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.863235911238
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.882140075059
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.984625757743
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.060493771975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.193727939172
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 570

 Acceptance ratio         (%)  =  49.9200
 Diffusion constant  (Bohr^2)  = 2.6146E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.658060944621
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.246831032699
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.966582087011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.686333141323
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.360655383449
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.291642316052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.332859786645
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.680562087144
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 571

 Acceptance ratio         (%)  =  49.7828
 Diffusion constant  (Bohr^2)  = 2.3901E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.745710823916
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.585529973914
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.606252654844
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.626975335774
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.787004203959
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.152149479472
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.915294676801
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.976140993370
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 572

 Acceptance ratio         (%)  =  49.9079
 Diffusion constant  (Bohr^2)  = 2.4112E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.414998760150
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.637404328712
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.834146844023
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.030889359335
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.508166494991
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.909181696714
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.201926836028
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.784578644324
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 573

 Acceptance ratio         (%)  =  50.0353
 Diffusion constant  (Bohr^2)  = 2.5466E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.542373710168
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.536516752759
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.464932544046
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.393348335334
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.534653869056
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.279261839048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.027406631035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.213490922931
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 574

 Acceptance ratio         (%)  =  50.1911
 Diffusion constant  (Bohr^2)  = 2.4800E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.558206882965
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.595034748698
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.014872459820
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.434710170943
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.609005037792
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.066703170066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.092018316171
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.416310108313
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 575

 Acceptance ratio         (%)  =  50.1135
 Diffusion constant  (Bohr^2)  = 2.6869E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.383742864263
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.051858472161
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.273496970767
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.495135469374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.891364742554
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.529789982228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.888311414500
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.467156689719
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 576

 Acceptance ratio         (%)  =  49.9735
 Diffusion constant  (Bohr^2)  = 2.5991E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.755726259989
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.344238417516
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.688896933052
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.033555448588
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.555728083634
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.791678939913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.870477272259
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.523070248712
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 577

 Acceptance ratio         (%)  =  50.0042
 Diffusion constant  (Bohr^2)  = 2.5584E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.142495923640
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.135895932072
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.354643874161
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.573391816249
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.734155261842
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.079195494890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.369295189645
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.555944432913
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 578

 Acceptance ratio         (%)  =  50.0484
 Diffusion constant  (Bohr^2)  = 2.5939E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.557675525263
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.859362204398
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.198659877803
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.537957551209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.872801135790
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.216914744910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.589665324398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.499949443698
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 579

 Acceptance ratio         (%)  =  50.0284
 Diffusion constant  (Bohr^2)  = 2.5990E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.233990477297
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.673416838783
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.547302083825
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.421187328867
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.363170722209
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.055708774974
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.510949133503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.092069636320
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 580

 Acceptance ratio         (%)  =  50.1018
 Diffusion constant  (Bohr^2)  = 2.5065E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.496059348146
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.981729075571
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.283759472817
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.585789870064
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.933551829846
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.990627043316
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.065747143462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.141568270299
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 581

 Acceptance ratio         (%)  =  49.9568
 Diffusion constant  (Bohr^2)  = 2.6830E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.607953656142
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.395960858382
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.942741427916
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.489521997451
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.459677920653
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.084161264551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.108254750435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.564415565230
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 582

 Acceptance ratio         (%)  =  50.0353
 Diffusion constant  (Bohr^2)  = 2.7373E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.131372101465
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.090626078163
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.417771481609
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.744916885054
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.677761585758
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.216986449345
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.682946778582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.788198743479
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 583

 Acceptance ratio         (%)  =  50.1232
 Diffusion constant  (Bohr^2)  = 2.6728E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.938610371758
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.596971435937
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.222344334854
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.847717233772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.991345213824
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.560142231225
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.835438613592
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.283951168543
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 584

 Acceptance ratio         (%)  =  49.9674
 Diffusion constant  (Bohr^2)  = 2.6260E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.637369182081
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.474068539060
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.153960685759
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.833852832457
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.567201127270
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.169993690171
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.415998169811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.678803352370
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 585

 Acceptance ratio         (%)  =  50.1228
 Diffusion constant  (Bohr^2)  = 2.6126E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.679020642679
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.556550184787
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.912351904784
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.268153624781
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.691334233596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.184946960950
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.688512251917
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.812231057371
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 586

 Acceptance ratio         (%)  =  50.0437
 Diffusion constant  (Bohr^2)  = 2.4701E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.848014331330
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.434870585784
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.182267854648
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.929665123511
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.738648323243
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.513816650993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.721261571060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.468796596824
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 587

 Acceptance ratio         (%)  =  49.9302
 Diffusion constant  (Bohr^2)  = 2.6360E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -63.062270415057
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.410103821827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.739447809986
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.068791798144
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.928137643014
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.888197488880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.481677445355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.665342313461
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 588

 Acceptance ratio         (%)  =  49.8605
 Diffusion constant  (Bohr^2)  = 2.3792E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.561021117783
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.821051198870
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.433024178939
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.044997159009
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.837835722781
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.626602259985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.554176999567
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.089739016801
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 589

 Acceptance ratio         (%)  =  49.9214
 Diffusion constant  (Bohr^2)  = 2.6503E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.858246265293
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.503580449282
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.021130389250
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.538680329218
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.817590120703
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.080167688031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.158882384230
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.261124575496
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 590

 Acceptance ratio         (%)  =  49.7656
 Diffusion constant  (Bohr^2)  = 2.4397E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.132008207485
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.325696477144
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.380017079163
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.434337681182
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.913468090759
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.974542937160
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.022755428017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.134744400099
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 591

 Acceptance ratio         (%)  =  49.8428
 Diffusion constant  (Bohr^2)  = 2.4640E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.957177551914
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.498326141263
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.183869293462
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.869412445660
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.911267099306
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.381214395094
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.955153872202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.662672377802
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 592

 Acceptance ratio         (%)  =  49.9586
 Diffusion constant  (Bohr^2)  = 2.4183E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.931813931031
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.975854122447
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.650861074955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.325868027464
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.363431459607
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.004674433282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.583624871774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.215518978885
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 593

 Acceptance ratio         (%)  =  50.0391
 Diffusion constant  (Bohr^2)  = 2.5265E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.722455460324
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.927915898083
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.385371500212
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.842827102341
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.106134764536
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.161010054982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.863781713502
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.596636893984
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 594

 Acceptance ratio         (%)  =  49.8033
 Diffusion constant  (Bohr^2)  = 2.7338E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.983888025205
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.961219774195
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.705565621563
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.449911468931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.400871205529
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.285514365137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.900101661441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.213716090775
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 595

 Acceptance ratio         (%)  =  49.9321
 Diffusion constant  (Bohr^2)  = 2.6610E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.690626095585
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.660395839228
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.180950039695
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.701504240162
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.806785340943
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.257415278340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.277067972638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.212867353354
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 596

 Acceptance ratio         (%)  =  49.8763
 Diffusion constant  (Bohr^2)  = 2.5601E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.314686876699
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.820562728616
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.044326530925
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.268090333234
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.591013011445
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.884942543366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.284032208790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.808076653979
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 597

 Acceptance ratio         (%)  =  49.7824
 Diffusion constant  (Bohr^2)  = 2.6012E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.304794645687
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.081666678718
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.816406610470
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.551146542223
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.842224730534
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.876385939869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.403404466991
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.684793796588
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 598

 Acceptance ratio         (%)  =  49.8396
 Diffusion constant  (Bohr^2)  = 2.5913E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.644669860027
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.534060369647
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.728024701759
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.921989033872
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.634493635803
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.466934245020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.249979336629
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.148551455806
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 599

 Acceptance ratio         (%)  =  49.9051
 Diffusion constant  (Bohr^2)  = 2.4994E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.542169116956
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.641876268015
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.441750237705
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.241624207395
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.639808791100
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.235668039945
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.126946644714
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.251469813669
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 600

 Acceptance ratio         (%)  =  49.7214
 Diffusion constant  (Bohr^2)  = 2.6350E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.062671643414
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.710149033634
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.112181351186
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.514213668739
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.228584083177
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.889047188215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.149334852549
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.031703581156
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 601

 Acceptance ratio         (%)  =  49.9819
 Diffusion constant  (Bohr^2)  = 2.7827E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.281589166144
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.476628548912
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.537263059747
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.597897570582
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.213981121186
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.738941551704
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.330530631445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.377607958555
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 602

 Acceptance ratio         (%)  =  50.1744
 Diffusion constant  (Bohr^2)  = 2.7179E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.019418477232
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.805492545375
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.135191088298
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.464889631222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.280674428736
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.280038364112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.434937552337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.874224759489
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 603

 Acceptance ratio         (%)  =  49.9056
 Diffusion constant  (Bohr^2)  = 2.6058E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.409263251260
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.191839715324
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.529232925315
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.866626135307
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.056866372713
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.994775933378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.535304588040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.483662281949
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 604

 Acceptance ratio         (%)  =  49.8000
 Diffusion constant  (Bohr^2)  = 2.3269E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.154038104265
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.670006439857
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.836602967878
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.003199495899
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.279807950251
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.269298958355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.004204933144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.455098024538
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 605

 Acceptance ratio         (%)  =  50.0186
 Diffusion constant  (Bohr^2)  = 2.4619E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.340168586836
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.222082987819
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          48.038060482123
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          53.854037976427
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.018014980784
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.102069024501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.869990168482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.749906163197
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 606

 Acceptance ratio         (%)  =  49.7800
 Diffusion constant  (Bohr^2)  = 2.8454E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.004556005449
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.570809514533
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.227153721721
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.883497928909
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.031128926112
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.406287128984
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.208483959167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.771067904071
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 607

 Acceptance ratio         (%)  =  49.9958
 Diffusion constant  (Bohr^2)  = 2.7353E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.019104460563
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.585656864280
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.096858202589
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.608059540898
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.060524730973
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.245145107628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.045597594871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.739927756270
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 608

 Acceptance ratio         (%)  =  50.1023
 Diffusion constant  (Bohr^2)  = 2.7295E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.897212221859
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.471164581547
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.827120832420
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.183077083293
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.824140209536
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.979229842146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.316540975591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.513170923909
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 609

 Acceptance ratio         (%)  =  50.1116
 Diffusion constant  (Bohr^2)  = 2.5104E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.260819096226
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.296659960463
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.414042876200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.531425791937
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.013242462818
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.752042699337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.787167814624
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.021882652470
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 610

 Acceptance ratio         (%)  =  49.7796
 Diffusion constant  (Bohr^2)  = 2.6138E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.678795962992
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.553532087981
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.157089465536
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.760646843090
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.688091457102
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.314269349566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.801510212044
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.799149405376
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 611

 Acceptance ratio         (%)  =  49.9730
 Diffusion constant  (Bohr^2)  = 2.6558E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.320549710919
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.079697548232
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.030007894674
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.980318241116
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.856010665280
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.280526509233
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.201383806420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.064846631906
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 612

 Acceptance ratio         (%)  =  50.0098
 Diffusion constant  (Bohr^2)  = 2.6212E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.909243057113
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.854276235050
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.852193764658
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.850111294267
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.219282698292
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.151284499143
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.610456285482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.239889088047
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 613

 Acceptance ratio         (%)  =  49.6982
 Diffusion constant  (Bohr^2)  = 2.6587E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.963174069972
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.421952137663
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.492589362384
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.563226587104
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.840889613764
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.460998994299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.761362163752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.459473555689
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 614

 Acceptance ratio         (%)  =  49.8121
 Diffusion constant  (Bohr^2)  = 2.7872E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.076910728230
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.662847406773
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.476955683013
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.291063959253
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.195521541133
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.865106905243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.359892839857
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.299264393481
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 615

 Acceptance ratio         (%)  =  49.9084
 Diffusion constant  (Bohr^2)  = 2.5382E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.290600155646
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.325071043705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.069732671997
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.814394300289
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.071434605481
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.539216881876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.182210611496
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.571559124139
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 616

 Acceptance ratio         (%)  =  49.6852
 Diffusion constant  (Bohr^2)  = 2.5060E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.581908454467
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.577965500348
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.709845237056
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.841724973763
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.615637360944
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.706078506867
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.660243051578
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.338527183767
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 617

 Acceptance ratio         (%)  =  50.1177
 Diffusion constant  (Bohr^2)  = 2.5877E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.300217040662
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.484680507458
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.266993599163
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.049306690867
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.240660954249
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.547623480537
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.820174563123
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.031890128337
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 618

 Acceptance ratio         (%)  =  49.9107
 Diffusion constant  (Bohr^2)  = 2.5079E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.504155267280
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.301474884317
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.317109050644
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.332743216971
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.261393557726
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.380704410853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.091661500766
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.449563532186
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 619

 Acceptance ratio         (%)  =  49.9558
 Diffusion constant  (Bohr^2)  = 2.6386E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.300452251782
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.971556445837
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.539828492136
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.108100538436
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.727772103749
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.964360922180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.884297130574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.192164104645
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 620

 Acceptance ratio         (%)  =  49.9698
 Diffusion constant  (Bohr^2)  = 2.6985E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.848948581368
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.691226168124
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.534964919296
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.378703670468
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.995938155621
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.552818113390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.967650925215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.418894656204
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 621

 Acceptance ratio         (%)  =  49.8605
 Diffusion constant  (Bohr^2)  = 2.5555E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.497924332951
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.301925144876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.666000286886
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.030075428896
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.255612883957
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.947858915663
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.983537329588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.780065529968
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 622

 Acceptance ratio         (%)  =  50.1451
 Diffusion constant  (Bohr^2)  = 2.3982E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.256013451287
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.319907785794
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          50.385935934099
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          58.451964082403
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.031684643211
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.686153565094
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.165071341649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.447233133344
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 623

 Acceptance ratio         (%)  =  50.0456
 Diffusion constant  (Bohr^2)  = 2.6443E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.134175746742
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.623533845001
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.992850599603
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.362167354205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.213472997872
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.835908920500
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.029035680328
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.979653761956
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 624

 Acceptance ratio         (%)  =  50.0009
 Diffusion constant  (Bohr^2)  = 2.7434E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.393142697658
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.530214092935
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.766633614484
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.003053136033
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.379120196722
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.917072379026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.356676756598
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.060484180849
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 625

 Acceptance ratio         (%)  =  50.0274
 Diffusion constant  (Bohr^2)  = 2.8376E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.899668930188
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.389813385021
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.674766277183
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.959719169345
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.745245721338
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.965386743967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.164085042929
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.453452577624
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 626

 Acceptance ratio         (%)  =  49.9363
 Diffusion constant  (Bohr^2)  = 2.7017E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.977504124952
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.344436178062
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.015373169506
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.686310160950
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.777703709143
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.204291272788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.584686508203
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.602691526271
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 627

 Acceptance ratio         (%)  =  49.8819
 Diffusion constant  (Bohr^2)  = 2.6686E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.243099141694
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.242037320597
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.584998122547
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.927958924497
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.940899868420
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.850310401965
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.820914363020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.029704092635
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 628

 Acceptance ratio         (%)  =  50.1190
 Diffusion constant  (Bohr^2)  = 2.8224E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.957392132468
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.670112008987
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.902024931261
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.133937853536
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.083267547584
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.966366416815
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.062884432120
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.013250467721
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 629

 Acceptance ratio         (%)  =  49.8024
 Diffusion constant  (Bohr^2)  = 2.7555E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.910510542658
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.192449326405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.435191248663
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.677933170920
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.558723275193
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.034291959924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.993827804031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.400812568915
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 630

 Acceptance ratio         (%)  =  49.8033
 Diffusion constant  (Bohr^2)  = 2.5416E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.234158351816
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.929859080739
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.548014553905
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.166170027071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.619780838685
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.297437633760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.761975870585
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.844757398140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 631

 Acceptance ratio         (%)  =  49.9079
 Diffusion constant  (Bohr^2)  = 2.4855E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.063399519046
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.237885474292
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.998003250874
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.758121027456
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.757048399467
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.867260524556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.923538133577
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.299229209554
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 632

 Acceptance ratio         (%)  =  50.0391
 Diffusion constant  (Bohr^2)  = 2.6447E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.842867076488
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.436956798059
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.792217026464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.147477254869
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.735587280676
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.979686806544
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.085658834371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.370384747151
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 633

 Acceptance ratio         (%)  =  50.0121
 Diffusion constant  (Bohr^2)  = 2.6696E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.348002191940
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.026549410600
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.044737448121
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.062925485641
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.830315008670
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.695311495579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.855000116871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.329373612622
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 634

 Acceptance ratio         (%)  =  49.7731
 Diffusion constant  (Bohr^2)  = 2.4005E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.271272880206
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.007222463165
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.646877393540
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.286532323915
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.734258749500
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.138787123597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.597927952516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.724882079420
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 635

 Acceptance ratio         (%)  =  50.2437
 Diffusion constant  (Bohr^2)  = 2.4617E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.053557387177
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.386000168566
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.028848251375
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.671696334184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.895320961873
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.898808213865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.859494797285
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.065365621547
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 636

 Acceptance ratio         (%)  =  50.0358
 Diffusion constant  (Bohr^2)  = 2.6053E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.927902789301
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.662354725411
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.108034990376
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.553715255340
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.046020920841
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.199818820571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.498929948376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.253090206964
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 637

 Acceptance ratio         (%)  =  50.1660
 Diffusion constant  (Bohr^2)  = 2.7546E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.378560170207
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.612668880804
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.369297102823
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          49.125925324842
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.446992457140
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.969791528059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.322550714625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.905766729427
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 638

 Acceptance ratio         (%)  =  49.9377
 Diffusion constant  (Bohr^2)  = 2.5893E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.951978990908
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.892105454986
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.126818880737
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.361532306487
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.299847852024
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.792654507648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.526995950522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.434493590850
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 639

 Acceptance ratio         (%)  =  49.8131
 Diffusion constant  (Bohr^2)  = 2.4779E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.439660048835
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.528775462709
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.329962384431
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.131149306152
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.424198917673
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.155932552585
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.576290212245
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.996158741986
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 640

 Acceptance ratio         (%)  =  49.7484
 Diffusion constant  (Bohr^2)  = 2.4901E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.762365210691
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.238257665698
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.545954038290
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.853650410883
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.456386282518
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.016509334776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.131924097510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.659028480216
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 641

 Acceptance ratio         (%)  =  49.8563
 Diffusion constant  (Bohr^2)  = 2.6737E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.417192570645
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.597045426842
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.809595664132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.022145901422
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.470001403617
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.155395960145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.239028701891
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.613631338129
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 642

 Acceptance ratio         (%)  =  50.0911
 Diffusion constant  (Bohr^2)  = 2.6170E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.175831144456
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.954281311296
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.537536173374
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.120791035453
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.585875861881
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.095955637124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.530026843721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.848195344717
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 643

 Acceptance ratio         (%)  =  49.8056
 Diffusion constant  (Bohr^2)  = 2.6336E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.535112836467
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.319130416548
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.743500783938
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.167871151329
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.310006659144
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.359329815398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.634376693578
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.965040219035
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 644

 Acceptance ratio         (%)  =  49.7019
 Diffusion constant  (Bohr^2)  = 2.7190E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.049335272895
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.962325721554
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.411378811323
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.860431901092
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.467424400579
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.965679551920
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.011997853325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.578893900827
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 645

 Acceptance ratio         (%)  =  49.8624
 Diffusion constant  (Bohr^2)  = 2.4515E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.308981381917
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.745417831107
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.829696957026
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.913976082945
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.510162619153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.869190541524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.554025611714
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.174672451038
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 646

 Acceptance ratio         (%)  =  49.9716
 Diffusion constant  (Bohr^2)  = 2.5135E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.291232707441
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.671163102462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.392835578947
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.114508055432
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.418159216032
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.382847428187
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.810767164448
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.009760520229
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 647

 Acceptance ratio         (%)  =  49.9568
 Diffusion constant  (Bohr^2)  = 2.7297E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.585641550531
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.532853113048
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.132949488190
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.733045863331
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.574258069709
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.311384606497
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.672300087342
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.786657411136
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 648

 Acceptance ratio         (%)  =  49.9981
 Diffusion constant  (Bohr^2)  = 2.7684E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.741798089378
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.505264139268
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.616054989550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.726845839831
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.702825634775
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.775816802732
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.643504236245
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.164861798738
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 649

 Acceptance ratio         (%)  =  49.8879
 Diffusion constant  (Bohr^2)  = 2.5031E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.909799285914
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.717189540406
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.933716452147
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.150243363888
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.082752232450
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.181047600384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.325388332600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.061588499766
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 650

 Acceptance ratio         (%)  =  49.9586
 Diffusion constant  (Bohr^2)  = 2.5287E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.085829230369
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.750575946689
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.308364192151
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.866152437613
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.292168583187
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.430737094686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.287719407617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.564813729744
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 651

 Acceptance ratio         (%)  =  49.9330
 Diffusion constant  (Bohr^2)  = 2.6674E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.534319580337
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.589303122450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.329544584680
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.069786046909
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.579386108917
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.805672686869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.284418113276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.899359317490
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 652

 Acceptance ratio         (%)  =  49.8419
 Diffusion constant  (Bohr^2)  = 2.4512E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.428463218465
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.312962399778
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.093197937684
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.873433475590
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.197189024372
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.185253315291
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.235613938533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.853171598869
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 653

 Acceptance ratio         (%)  =  49.7852
 Diffusion constant  (Bohr^2)  = 2.6418E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.257473227234
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.166510538634
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.072529272893
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.978548007152
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.879747171997
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.351521220365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.755408383133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.524139990770
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 654

 Acceptance ratio         (%)  =  49.9549
 Diffusion constant  (Bohr^2)  = 2.3869E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.095549415783
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.065566632785
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.929017237485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.792467842185
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.616879454696
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.038220619255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.927077624875
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.271977550924
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 655

 Acceptance ratio         (%)  =  50.0414
 Diffusion constant  (Bohr^2)  = 2.4535E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.443988153824
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.326176722798
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.718585100667
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.110993478536
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.225928282752
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.939289387910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.207220518061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.042002847399
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 656

 Acceptance ratio         (%)  =  49.9735
 Diffusion constant  (Bohr^2)  = 2.4035E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.489301022147
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.236977619770
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.904144883642
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.571312147514
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.182042048047
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.138750072698
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.738820751695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.418028630950
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 657

 Acceptance ratio         (%)  =  49.9479
 Diffusion constant  (Bohr^2)  = 2.5167E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.035815891397
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.493677121420
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.575347701090
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.657018280760
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.985256418947
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.297344286058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.130001506290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.847400801285
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 658

 Acceptance ratio         (%)  =  50.1209
 Diffusion constant  (Bohr^2)  = 2.5121E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.048734770881
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.095749535197
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.044583908310
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.993418281424
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.600247712208
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.431377288307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.289632309147
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.258007308632
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 659

 Acceptance ratio         (%)  =  50.0614
 Diffusion constant  (Bohr^2)  = 2.7536E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.729321236376
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.576618423445
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.498103937951
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.419589452458
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.761703065950
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.291063703586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.751682585649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.698915816113
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 660

 Acceptance ratio         (%)  =  49.9140
 Diffusion constant  (Bohr^2)  = 2.4962E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.853481287101
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.464411318432
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.006792240281
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.549173162131
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.773656011662
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.821265559885
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.977181093241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.382259521694
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 661

 Acceptance ratio         (%)  =  50.2390
 Diffusion constant  (Bohr^2)  = 2.6436E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.137540708674
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.185977895750
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.503423688374
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.820869480999
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.779282010553
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.971809777106
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.735205329210
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.984113541551
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 662

 Acceptance ratio         (%)  =  50.2130
 Diffusion constant  (Bohr^2)  = 2.7671E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.748578990242
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.961549715318
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.358898430065
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          36.756247144812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.165892111690
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.750148762733
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.447787584272
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.531746709850
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 663

 Acceptance ratio         (%)  =  49.7573
 Diffusion constant  (Bohr^2)  = 2.5733E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.288954644511
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.360848048567
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.418867063122
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.476886077677
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.105566099208
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.288932271600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.342702707356
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.948204336548
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 664

 Acceptance ratio         (%)  =  50.2558
 Diffusion constant  (Bohr^2)  = 2.3484E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.451897198195
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.486236073027
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.514520105376
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.542804137724
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.393896677351
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.291314403043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.597044313616
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.911833233222
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 665

 Acceptance ratio         (%)  =  49.6559
 Diffusion constant  (Bohr^2)  = 2.4565E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.150930327477
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.265510078047
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.631039187836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.996568297625
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.872203811653
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.978125943588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.451861921839
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.601532166598
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 666

 Acceptance ratio         (%)  =  50.0270
 Diffusion constant  (Bohr^2)  = 2.4311E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.629815747603
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.782019992524
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.855482373880
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.928944755236
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.867599146257
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.859098814919
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.440780790533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.714082829357
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 667

 Acceptance ratio         (%)  =  49.9744
 Diffusion constant  (Bohr^2)  = 2.8035E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.918801213262
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.645258208363
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.248382426073
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.851506643782
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.019822827754
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.745092638979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.645497802663
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.880582335930
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 668

 Acceptance ratio         (%)  =  49.9767
 Diffusion constant  (Bohr^2)  = 2.6599E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.061356650389
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.052313542253
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.589226897340
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.126140252427
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.569433598772
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.146157561186
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.934364035770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.218772875812
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 669

 Acceptance ratio         (%)  =  49.9298
 Diffusion constant  (Bohr^2)  = 2.7212E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.915574639164
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.362843290878
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.642638021043
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.922432751209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.734181336170
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.093379205100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.620863691460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.793303150189
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 670

 Acceptance ratio         (%)  =  49.9289
 Diffusion constant  (Bohr^2)  = 2.5351E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.345166939516
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.583874148500
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.694584757954
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.805295367407
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.384804494145
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.796709817011
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.994021154528
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.812506843372
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 671

 Acceptance ratio         (%)  =  50.0795
 Diffusion constant  (Bohr^2)  = 2.8111E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.214486752618
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.295369514404
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.675779818807
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.056190123211
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.965619673152
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.948998350217
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.302897785501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.388279762133
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 672

 Acceptance ratio         (%)  =  49.9423
 Diffusion constant  (Bohr^2)  = 2.8296E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.961881739614
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.630669546616
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.216005694086
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.801341841555
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.048314692359
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.696320704936
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.376707507264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.632072109969
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 673

 Acceptance ratio         (%)  =  50.1660
 Diffusion constant  (Bohr^2)  = 2.8349E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.184944104664
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.478298752444
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.326368659969
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.174438567495
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.119006263237
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.844680657367
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.615509535184
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.651822614579
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 674

 Acceptance ratio         (%)  =  50.1679
 Diffusion constant  (Bohr^2)  = 2.7785E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.848474476938
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.370873371000
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.775777464142
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.180681557285
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.675111254067
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.238004362093
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.752415055463
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.839299439303
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 675

 Acceptance ratio         (%)  =  49.9465
 Diffusion constant  (Bohr^2)  = 2.4157E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.101351559540
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.733785808494
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.598885774982
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.463985741469
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.290900774164
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.233392257512
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.177414314380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.653121282704
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 676

 Acceptance ratio         (%)  =  50.0177
 Diffusion constant  (Bohr^2)  = 2.5453E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.035247465294
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.027616430824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.618783983087
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.209951535350
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.518627302247
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.419770865435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.980080542131
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.041682374449
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 677

 Acceptance ratio         (%)  =  49.7884
 Diffusion constant  (Bohr^2)  = 2.6910E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.819122813618
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.128247864947
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.974923445764
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.821599026581
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.403134084695
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.015520113838
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.725915396334
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.307261197801
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 678

 Acceptance ratio         (%)  =  50.0023
 Diffusion constant  (Bohr^2)  = 2.8863E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.278502391690
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.618619854583
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.229074665683
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.839529476783
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.352885652402
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.132255291005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.924176526743
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.439035583336
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 679

 Acceptance ratio         (%)  =  49.8014
 Diffusion constant  (Bohr^2)  = 2.5842E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.625312368257
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.610292258411
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          49.531118526244
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          56.451944794076
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.691368032798
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.084306525198
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.177715130121
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.402040572125
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 680

 Acceptance ratio         (%)  =  50.0409
 Diffusion constant  (Bohr^2)  = 2.6264E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.205586921696
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.637113634530
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.361740130378
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.086366626226
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.298463962355
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.304034681202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.599440651383
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.996942007826
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 681

 Acceptance ratio         (%)  =  49.8238
 Diffusion constant  (Bohr^2)  = 2.4642E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.159939206610
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.065085445988
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.255046471514
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.445007497041
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.680788058727
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.775514856421
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.511483004230
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.055180089082
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 682

 Acceptance ratio         (%)  =  49.9233
 Diffusion constant  (Bohr^2)  = 2.5999E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.686228141205
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.242275200774
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.885790262654
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.529305324535
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.384266748108
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.056002249618
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.997096943866
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.556827946141
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 683

 Acceptance ratio         (%)  =  49.9223
 Diffusion constant  (Bohr^2)  = 2.4746E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.118833949157
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.494811296378
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.590584477857
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.686357659336
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.069408651665
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.031231338978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.581005239656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.480365249013
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 684

 Acceptance ratio         (%)  =  49.6949
 Diffusion constant  (Bohr^2)  = 2.5607E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.142591228554
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.077564773783
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.345645669634
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.613726565486
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.675919408466
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.833646269612
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -74.459244598098
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.949678920021
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 685

 Acceptance ratio         (%)  =  49.7094
 Diffusion constant  (Bohr^2)  = 2.5653E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.227543020554
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.305910188453
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.755845604249
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.205781020046
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.989216615136
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.326406820506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.657238677645
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.341615242004
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 686

 Acceptance ratio         (%)  =  50.1711
 Diffusion constant  (Bohr^2)  = 2.6032E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.726244211052
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.868617671281
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.975024836640
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.081432001999
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.050625288462
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.341154672163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.803806330512
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.412026369887
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 687

 Acceptance ratio         (%)  =  49.8740
 Diffusion constant  (Bohr^2)  = 2.6038E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.363188655827
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.074046481868
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.161444108225
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.248841734582
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.892998543824
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.259600572902
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.695822238061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.543223121335
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 688

 Acceptance ratio         (%)  =  49.9902
 Diffusion constant  (Bohr^2)  = 2.6143E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.332666865424
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.082766670860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.975845559952
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.868924449044
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.871196942413
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.090308239061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.371502767262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.409997585788
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 689

 Acceptance ratio         (%)  =  49.8949
 Diffusion constant  (Bohr^2)  = 2.5384E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.693763860937
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.165408371396
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.308570819001
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.451733266606
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.314935638462
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.023359070627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.610046714141
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.271752005053
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 690

 Acceptance ratio         (%)  =  50.0632
 Diffusion constant  (Bohr^2)  = 2.6704E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.301848675775
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.155448811723
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.758938778529
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.362428745335
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.913060893627
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.170630582396
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.590963438944
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.507271962922
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 691

 Acceptance ratio         (%)  =  49.8358
 Diffusion constant  (Bohr^2)  = 2.6438E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.018529653351
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.755850346232
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.017834262734
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.279818179236
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.230143405712
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.401394438172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.208308777776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.576770933893
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 692

 Acceptance ratio         (%)  =  50.0228
 Diffusion constant  (Bohr^2)  = 2.7558E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.409809665508
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.679329377289
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.261923027554
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.844516677819
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.544902448926
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.113746552710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.137223399007
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.478574397371
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 693

 Acceptance ratio         (%)  =  49.8386
 Diffusion constant  (Bohr^2)  = 2.5937E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.859027706968
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.344245589367
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.259190785568
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.174135981769
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.659036702464
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.416555324718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.728538438731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.652946411549
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 694

 Acceptance ratio         (%)  =  50.0279
 Diffusion constant  (Bohr^2)  = 2.5605E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.703098796320
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.591670776609
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.247475882788
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.903280988968
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.750532979058
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.138130577816
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.314910738358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.426247181484
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 695

 Acceptance ratio         (%)  =  50.0944
 Diffusion constant  (Bohr^2)  = 2.3421E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.530733742526
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.319910043916
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.257690500157
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.195470956397
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.306407192571
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.938393917653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.116436483725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.871635373501
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 696

 Acceptance ratio         (%)  =  50.0911
 Diffusion constant  (Bohr^2)  = 2.5156E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.311702660255
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.330820554327
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.708482776808
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.086144999289
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.098286620712
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.452831025218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.231390331750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.680272685820
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 697

 Acceptance ratio         (%)  =  49.6150
 Diffusion constant  (Bohr^2)  = 2.6486E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.942440598373
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.233120462234
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.854796314794
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.476472167354
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.631324466736
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.265081099000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.644576708029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.748171142293
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 698

 Acceptance ratio         (%)  =  50.0028
 Diffusion constant  (Bohr^2)  = 2.7684E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.111911387529
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.306458985382
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.443455686513
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.580452387645
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.874133779040
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.887425752003
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.470166316656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.708606785613
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 699

 Acceptance ratio         (%)  =  50.1167
 Diffusion constant  (Bohr^2)  = 2.5472E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.301580016186
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.653348298455
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.089468872560
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.525589446665
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.410691720770
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.378236732903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.220255067210
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.431326613537
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 700

 Acceptance ratio         (%)  =  50.1018
 Diffusion constant  (Bohr^2)  = 2.7096E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.223933536504
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.243588606858
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.757970124676
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.272351642494
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.923285549491
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.992640728654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.609724324878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.693798046732
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 701

 Acceptance ratio         (%)  =  50.1000
 Diffusion constant  (Bohr^2)  = 2.5595E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.008170372868
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.389666813085
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.954121376782
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.518575940479
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.853600592082
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.276897592699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.392179421799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.261681237018
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 702

 Acceptance ratio         (%)  =  50.2418
 Diffusion constant  (Bohr^2)  = 2.7547E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.494412813108
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.387622937548
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.448414814071
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.509206690594
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.337799156785
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.098005973159
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.012640470997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.576835341053
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 703

 Acceptance ratio         (%)  =  49.9656
 Diffusion constant  (Bohr^2)  = 2.7070E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.079354843201
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.193847441822
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.252628751866
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.311410061911
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.728965691153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.261081228019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.585560122031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.595513202859
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 704

 Acceptance ratio         (%)  =  50.0116
 Diffusion constant  (Bohr^2)  = 2.7735E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.638974416833
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.004284631661
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.097520424710
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.190756217760
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.099022454624
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.801868873658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.882980957829
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.982089629547
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 705

 Acceptance ratio         (%)  =  49.9488
 Diffusion constant  (Bohr^2)  = 2.5540E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.056396794653
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.479351215519
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.237516629496
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.995682043472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.991511416302
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.852557265036
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.768808466536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.924739785198
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 706

 Acceptance ratio         (%)  =  49.9814
 Diffusion constant  (Bohr^2)  = 2.6018E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.130270433855
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.417471127058
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.489908919351
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.562346711643
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.003504967042
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.891488837946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.460075130683
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.565081325695
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 707

 Acceptance ratio         (%)  =  50.1232
 Diffusion constant  (Bohr^2)  = 2.7352E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.634328203919
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.700530571137
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.581271895002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.462013218866
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.790622181186
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.975151273658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.055673935622
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.289900480778
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 708

 Acceptance ratio         (%)  =  49.8730
 Diffusion constant  (Bohr^2)  = 2.6634E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.454800489945
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.325064638730
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.551929942162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.778795245593
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.235628534804
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.792338806409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.133860518851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.105893177638
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 709

 Acceptance ratio         (%)  =  49.9805
 Diffusion constant  (Bohr^2)  = 2.6353E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.162337075080
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.973194502423
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.835699329875
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.698204157326
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.591294983633
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.846693913006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.782729524063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.344740627424
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 710

 Acceptance ratio         (%)  =  49.9512
 Diffusion constant  (Bohr^2)  = 2.6655E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.835919757764
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.367540119164
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.364608529289
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.361676939415
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.659223283057
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.137164426368
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.348882046511
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.552494337087
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 711

 Acceptance ratio         (%)  =  49.8177
 Diffusion constant  (Bohr^2)  = 2.8020E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.873405023601
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.670420099315
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.825130542245
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.979840985174
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.999588529045
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.227597652295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.626818504543
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.399632323203
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 712

 Acceptance ratio         (%)  =  50.0591
 Diffusion constant  (Bohr^2)  = 2.6016E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.237163973438
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.452050026171
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.720473758386
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.988897490601
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.144977405739
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.698565888350
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.053848705474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.210305411386
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 713

 Acceptance ratio         (%)  =  50.2051
 Diffusion constant  (Bohr^2)  = 2.6510E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.745246094315
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.830149238754
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.005531394657
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.180913550560
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.031158739198
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.603714133664
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.466133889205
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.831261016342
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 714

 Acceptance ratio         (%)  =  50.2758
 Diffusion constant  (Bohr^2)  = 2.5887E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.823976943164
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.536924821144
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.360844824795
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.184764828445
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.816665170437
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.736646693856
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.659775411049
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.106463546756
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 715

 Acceptance ratio         (%)  =  49.9205
 Diffusion constant  (Bohr^2)  = 2.8231E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.971134505221
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.382364544471
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.646216720647
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.910068896822
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.809262455821
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.264589664587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.037715031250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.963862910842
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 716

 Acceptance ratio         (%)  =  49.8740
 Diffusion constant  (Bohr^2)  = 2.5759E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.194394600809
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.225909621855
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.496998955591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.768088289327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.876067628794
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.033960747282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.030710358705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.120681982630
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 717

 Acceptance ratio         (%)  =  49.8219
 Diffusion constant  (Bohr^2)  = 2.6176E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.961812493788
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.238928259146
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.745662608162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.252396957177
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.656504159064
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.256649841347
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.502728619862
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.589574619450
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 718

 Acceptance ratio         (%)  =  49.9581
 Diffusion constant  (Bohr^2)  = 2.7924E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.980413778526
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.147917341445
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.940010372437
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.732103403429
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.584094526101
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.054616552465
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.582164752524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.943453673958
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 719

 Acceptance ratio         (%)  =  50.0191
 Diffusion constant  (Bohr^2)  = 2.4232E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.317150363594
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.536719743764
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.538820589514
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.540921435264
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.309633513487
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.937915042315
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.785997055209
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.538448499406
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 720

 Acceptance ratio         (%)  =  50.0251
 Diffusion constant  (Bohr^2)  = 2.7979E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.208894963700
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.607120943194
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.325161461178
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.043201979163
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.271779313023
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.369499434962
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.479630875172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.838352127187
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 721

 Acceptance ratio         (%)  =  49.8651
 Diffusion constant  (Bohr^2)  = 2.7884E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.006377110224
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.384378004336
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.077343130211
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.770308256086
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.846518520689
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.603056148578
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.606485259259
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.156910589992
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 722

 Acceptance ratio         (%)  =  49.9800
 Diffusion constant  (Bohr^2)  = 2.5449E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.827364154281
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.253013758257
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.305816104415
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.358618450573
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.536141318667
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.650077205143
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.403458737556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.217240213745
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 723

 Acceptance ratio         (%)  =  49.8703
 Diffusion constant  (Bohr^2)  = 2.7060E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.994910779004
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.157365812788
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.861805379948
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.566244947109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.608039997921
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.369636499864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.638652520421
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.660976022637
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 724

 Acceptance ratio         (%)  =  49.7047
 Diffusion constant  (Bohr^2)  = 2.4466E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.636090866727
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.732368969571
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.032330937111
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.332292904651
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.824223242427
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.434488089058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.236873741813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.978162410327
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 725

 Acceptance ratio         (%)  =  49.8693
 Diffusion constant  (Bohr^2)  = 2.3895E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.879195775878
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.088130146457
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.684059250200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.279988353943
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.423089328465
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.173666179955
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.452157956118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.855402447698
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 726

 Acceptance ratio         (%)  =  50.1279
 Diffusion constant  (Bohr^2)  = 2.4137E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.340171769142
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.143722695222
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.791935732512
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          52.440148769802
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.939657870493
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.856954832919
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.134993689611
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.338380986198
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 727

 Acceptance ratio         (%)  =  50.1209
 Diffusion constant  (Bohr^2)  = 2.5370E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.216442440856
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.264710774875
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.941194597820
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.617678420766
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.936916621860
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.148264851847
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.413213660598
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.328032186891
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 728

 Acceptance ratio         (%)  =  49.9400
 Diffusion constant  (Bohr^2)  = 2.8652E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.711388363853
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.783143371320
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.334176188137
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.885209004954
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.950295141303
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.913011908843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.119413344770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.256106294625
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 729

 Acceptance ratio         (%)  =  50.2381
 Diffusion constant  (Bohr^2)  = 2.5807E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.067577935737
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.415466961981
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.679918400693
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.944369839406
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.938808303847
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.058804860805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.345102089074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.347488924422
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 730

 Acceptance ratio         (%)  =  50.1316
 Diffusion constant  (Bohr^2)  = 2.5617E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.044788611388
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.262181146616
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.102075963908
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.941970781200
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.762733164133
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.019257337740
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.977871882135
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.195881380262
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 731

 Acceptance ratio         (%)  =  49.8921
 Diffusion constant  (Bohr^2)  = 2.6937E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.471887962241
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.897058581260
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.251719825267
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.606381069275
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.824709949630
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.132322908845
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.593825046066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.636792187591
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 732

 Acceptance ratio         (%)  =  49.9149
 Diffusion constant  (Bohr^2)  = 2.5952E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.855275938869
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.396644507733
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.661740901946
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.926837296160
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.707683852732
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.840299279413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.612712043781
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.064728911636
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 733

 Acceptance ratio         (%)  =  50.0344
 Diffusion constant  (Bohr^2)  = 2.4958E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.458192752498
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.999989119633
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.327658298152
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.655327476672
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.913945278260
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.078859503750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.744076394661
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.751271612651
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1000


 =========================================================================
 In block : 734

 Acceptance ratio         (%)  =  49.9516
 Diffusion constant  (Bohr^2)  = 2.3765E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.494543566725
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.130131675395
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.705062211302
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.279992747209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.080438648250
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.235247671638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.292915773089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.977229453201
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 735

 Acceptance ratio         (%)  =  49.9800
 Diffusion constant  (Bohr^2)  = 2.7080E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.718721960471
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.205708957560
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.425058548391
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.644408139223
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.380194324160
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.416423705771
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.868741234865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.072123204933
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 736

 Acceptance ratio         (%)  =  49.8070
 Diffusion constant  (Bohr^2)  = 2.4932E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.908512019216
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.459603549128
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          72.055692602332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =         101.651781655536
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.823878974473
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.647670992580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.880355867506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.408805900453
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 737

 Acceptance ratio         (%)  =  49.9279
 Diffusion constant  (Bohr^2)  = 2.7604E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.977501285900
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.170713309822
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.159664983327
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.148616656831
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.603978001852
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.993642370302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.288559945652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.690939573498
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 738

 Acceptance ratio         (%)  =  49.8884
 Diffusion constant  (Bohr^2)  = 2.4189E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.498786720150
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.640907411991
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.644302987946
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.647698563901
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.595457538271
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.285735760939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.692319309577
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.811126010367
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 739

 Acceptance ratio         (%)  =  49.9298
 Diffusion constant  (Bohr^2)  = 2.5610E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.928336961143
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.972758871486
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.094237906339
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.215716941192
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.356859238759
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.316199228774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.778737236858
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.105678769325
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 740

 Acceptance ratio         (%)  =  49.9730
 Diffusion constant  (Bohr^2)  = 2.5055E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.520327589380
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.450152002423
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.048617913978
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.647083825532
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.426242997932
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.353274241976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.870139777703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.090622537795
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 741

 Acceptance ratio         (%)  =  50.0005
 Diffusion constant  (Bohr^2)  = 2.5671E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.829755692328
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.104930728892
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.511502822029
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          52.918074915166
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.390449827350
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.232044639907
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.882533891694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.260039424438
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 742

 Acceptance ratio         (%)  =  49.9051
 Diffusion constant  (Bohr^2)  = 2.4506E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.842814775421
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.022624553691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.429454331779
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.836284109867
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.321202735242
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.272305818550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.004156093574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.410647539782
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 743

 Acceptance ratio         (%)  =  49.8214
 Diffusion constant  (Bohr^2)  = 2.7137E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.662560252863
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.451564662978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.027507537310
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.603450411642
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.569888321970
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.215456460488
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.397092673520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.611747891063
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 744

 Acceptance ratio         (%)  =  49.8800
 Diffusion constant  (Bohr^2)  = 2.6912E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.695601646590
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.407749277037
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.995665586160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.583581895283
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.559114329757
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.868256959397
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.048794077438
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.621422788284
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 745

 Acceptance ratio         (%)  =  50.1674
 Diffusion constant  (Bohr^2)  = 2.4171E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.183226726824
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.776229330484
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.303360076938
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.830490823393
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.415219463438
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.129522463506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.432047751653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.887305824710
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 746

 Acceptance ratio         (%)  =  49.9395
 Diffusion constant  (Bohr^2)  = 2.4984E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.775310571797
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.604747170598
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.920969170143
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.237191169688
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.835821148524
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.189023804911
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.990878251744
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.966033298309
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 747

 Acceptance ratio         (%)  =  49.9633
 Diffusion constant  (Bohr^2)  = 2.4444E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.030617818050
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.465531627204
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.813687554876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.161843482548
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.951912851384
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.952833794747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.520427609244
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.615680963113
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 748

 Acceptance ratio         (%)  =  49.9293
 Diffusion constant  (Bohr^2)  = 2.8579E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.450080199386
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.988168747310
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.740646483317
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.493124219323
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.894012352825
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.156946794916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.809314157439
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.758355009698
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 749

 Acceptance ratio         (%)  =  49.8340
 Diffusion constant  (Bohr^2)  = 2.4738E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.539515089852
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.335706746902
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.291615482517
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.247524218132
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.330985242884
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.502184614466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.190348613696
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.357178756346
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 750

 Acceptance ratio         (%)  =  49.8242
 Diffusion constant  (Bohr^2)  = 2.4151E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -63.027575001513
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.743899666751
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.078424091039
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.412948515327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.227238074393
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.134526084967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.769965099807
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.408200940447
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 751

 Acceptance ratio         (%)  =  50.0237
 Diffusion constant  (Bohr^2)  = 2.5342E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.839348674487
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.385099016680
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.223929696574
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.062760376468
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.680211097296
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.913862220967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.336088440504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.742015122241
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 752

 Acceptance ratio         (%)  =  50.0842
 Diffusion constant  (Bohr^2)  = 2.7254E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.282945486636
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.677010771963
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.507034646585
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.337058521208
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.415719664728
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.972036423369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.136226735138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.748470647040
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 753

 Acceptance ratio         (%)  =  49.8191
 Diffusion constant  (Bohr^2)  = 2.5749E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.830766510590
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.463899226860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.251386164142
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.038873101424
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.750429143580
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.368140595350
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.047128105048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.928558366118
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 754

 Acceptance ratio         (%)  =  50.0107
 Diffusion constant  (Bohr^2)  = 2.4703E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.959686837773
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.336565643353
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.560774474675
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.784983305997
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.752015887255
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.877572827136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.263888657917
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.634299943526
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 755

 Acceptance ratio         (%)  =  49.7926
 Diffusion constant  (Bohr^2)  = 2.5492E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.993537871387
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.165039980190
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.849001646750
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.532963313310
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.614341257707
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.016994480057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.696198837048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.064863099284
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 756

 Acceptance ratio         (%)  =  49.8186
 Diffusion constant  (Bohr^2)  = 2.5845E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.497406456355
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.320101113360
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.366006109109
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.411911104857
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.273270975844
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.859913336250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.255821379824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.122637067730
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 757

 Acceptance ratio         (%)  =  50.1400
 Diffusion constant  (Bohr^2)  = 2.6886E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.060668579109
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.083934754056
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.091900493039
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.099866232021
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.600366739295
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.989462626899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.068842046478
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.479012680284
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 758

 Acceptance ratio         (%)  =  50.0200
 Diffusion constant  (Bohr^2)  = 2.5866E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.790063355231
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.954112269871
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.016841125733
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.079569981595
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.199939031232
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.915415490172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.292508482902
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.177153961498
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 759

 Acceptance ratio         (%)  =  49.9661
 Diffusion constant  (Bohr^2)  = 2.7353E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.149787967874
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.350026260545
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.103881704239
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.857737147934
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.955577634548
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.380314246289
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.877199742847
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.541307862010
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 760

 Acceptance ratio         (%)  =  49.9033
 Diffusion constant  (Bohr^2)  = 2.5492E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.367192090388
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.053569426414
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.837699896643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.621830366872
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.876524922932
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.140173304551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.255289962582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.238591735099
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 761

 Acceptance ratio         (%)  =  50.1581
 Diffusion constant  (Bohr^2)  = 2.6962E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.552694603059
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.790110949359
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.843766359907
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.897421770454
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.798568958548
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.098623382002
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.327855737391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.430663396841
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 762

 Acceptance ratio         (%)  =  50.0265
 Diffusion constant  (Bohr^2)  = 2.4942E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.325016816135
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.804050819605
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.177394081201
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.550737342797
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.584831041869
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.018682475981
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.210749988894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.607236471044
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 763

 Acceptance ratio         (%)  =  50.0953
 Diffusion constant  (Bohr^2)  = 2.4321E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.787113633709
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.360053834905
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.934958688441
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.509863541978
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.602930874743
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.626337794413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.443071730797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.213803061640
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 764

 Acceptance ratio         (%)  =  50.2153
 Diffusion constant  (Bohr^2)  = 2.4856E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.323859217666
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.155662609352
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.074737115607
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.993811621861
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.935285233148
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.114239840936
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.676255841420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.626730767336
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 765

 Acceptance ratio         (%)  =  50.1865
 Diffusion constant  (Bohr^2)  = 2.6280E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.632570067740
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.549264405384
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.359064629375
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          49.168864853366
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.637597879253
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.855603518606
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.737549539837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.244348141979
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 766

 Acceptance ratio         (%)  =  49.8261
 Diffusion constant  (Bohr^2)  = 2.8455E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.481156465451
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.109586067012
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.741306453031
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.373026839050
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.046505938593
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.928834134284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.583671783948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.608331711072
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 767

 Acceptance ratio         (%)  =  49.8331
 Diffusion constant  (Bohr^2)  = 2.5086E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.562789156234
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.718699369143
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.868438642974
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          54.018177916805
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.737251931507
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.059707964655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.535493079138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.738533182976
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 768

 Acceptance ratio         (%)  =  49.9251
 Diffusion constant  (Bohr^2)  = 2.8008E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.923146234157
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.739703112177
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.518927161337
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.298151210497
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.118612752464
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.138406909975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.805439879723
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.548420217285
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 769

 Acceptance ratio         (%)  =  50.0660
 Diffusion constant  (Bohr^2)  = 2.5332E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.709510817724
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.782644188624
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.629161568751
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.475678948878
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.947918412478
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.180149121148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.931442366458
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.803374832832
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 770

 Acceptance ratio         (%)  =  49.9470
 Diffusion constant  (Bohr^2)  = 2.5572E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.794344136587
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.992479821300
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.049776980765
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.107074140230
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.242587364016
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.952949565299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.658288785923
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.462751856607
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 771

 Acceptance ratio         (%)  =  50.0432
 Diffusion constant  (Bohr^2)  = 2.7393E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.403727103871
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.073144322305
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.534696075588
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.996247828870
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.932634832306
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.193145041220
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.324114573524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.198334699998
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 772

 Acceptance ratio         (%)  =  50.0544
 Diffusion constant  (Bohr^2)  = 2.5942E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.033582875192
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.134471959484
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.811406480948
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.488341002412
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.623818240805
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.399368140217
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.921883726215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.898697345194
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 773

 Acceptance ratio         (%)  =  50.0284
 Diffusion constant  (Bohr^2)  = 2.8394E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.933878865811
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.771204228456
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.165649936298
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.560095644139
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.160846500397
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.299817366128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.989251230731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.528587364206
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 774

 Acceptance ratio         (%)  =  50.0339
 Diffusion constant  (Bohr^2)  = 2.6578E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.099903108867
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.208482124960
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.952247806526
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.696013488093
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.764148639956
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.178768446175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.764051507964
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.821134421833
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 775

 Acceptance ratio         (%)  =  50.0972
 Diffusion constant  (Bohr^2)  = 2.4584E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.594248377814
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.243690683958
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.753330957000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.262971230042
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.293702467902
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.076470880989
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.991540675515
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.621367326625
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 776

 Acceptance ratio         (%)  =  49.9521
 Diffusion constant  (Bohr^2)  = 2.6330E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.008269378718
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.026687750432
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.294633456209
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.562579161987
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.490720535279
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.702271331292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.753478394031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.560486527460
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 777

 Acceptance ratio         (%)  =  49.9991
 Diffusion constant  (Bohr^2)  = 2.7358E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.889475648309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.097187469175
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.308260355309
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.519333241442
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.442426523613
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.087682137358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.232570516372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.702461855401
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 778

 Acceptance ratio         (%)  =  49.7828
 Diffusion constant  (Bohr^2)  = 2.8496E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.457725082439
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.272702797254
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.291272430002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.309842062751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.186191285822
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.073949619416
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.051934998591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.791794093352
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 779

 Acceptance ratio         (%)  =  50.0172
 Diffusion constant  (Bohr^2)  = 2.6558E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.401644862975
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.950504671178
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.919867912590
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.889231154003
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.807912940283
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.242307155868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.069739754083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.019519657933
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 780

 Acceptance ratio         (%)  =  50.0605
 Diffusion constant  (Bohr^2)  = 2.6285E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.108016594824
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.334822961926
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.558675463030
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.782527964133
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.898602962880
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.178635437836
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.151193909179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.073955508464
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 781

 Acceptance ratio         (%)  =  49.8298
 Diffusion constant  (Bohr^2)  = 2.5829E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.991921044683
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.983190400731
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.336164040480
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.689137680229
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.430874851543
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.500815627626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.849596763555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.917906284386
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 782

 Acceptance ratio         (%)  =  49.9823
 Diffusion constant  (Bohr^2)  = 2.5651E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.400208717635
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.981308479264
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.121212816484
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.261117153705
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.837280603029
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.256298894358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.606515111919
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.512935614533
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 783

 Acceptance ratio         (%)  =  49.8642
 Diffusion constant  (Bohr^2)  = 2.5540E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.199602782856
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.475414348610
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.287709011359
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.100003674107
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.130780537595
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.835753840724
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.549304975223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.582770596903
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 784

 Acceptance ratio         (%)  =  49.8819
 Diffusion constant  (Bohr^2)  = 2.6089E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.767490267014
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.943608192981
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.218473968104
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.493339743227
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.166861866125
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.234845161268
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.266009338516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.864302311124
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 785

 Acceptance ratio         (%)  =  50.0860
 Diffusion constant  (Bohr^2)  = 2.5372E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.942402200884
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.115481776462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.915978567293
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.716475358124
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.513647383475
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.403973203724
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.800905716073
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.883285128873
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 786

 Acceptance ratio         (%)  =  49.8391
 Diffusion constant  (Bohr^2)  = 2.6642E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.392888687335
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.322872782046
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          47.437586057279
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          52.552299332511
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.171524875511
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.533227440978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.846202352600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.141450036112
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 787

 Acceptance ratio         (%)  =  49.7461
 Diffusion constant  (Bohr^2)  = 2.5800E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.176007250371
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.515492624469
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.843819043192
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.172145461914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.147263280969
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.153254711015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.712955125992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.412437134008
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 788

 Acceptance ratio         (%)  =  49.9772
 Diffusion constant  (Bohr^2)  = 2.4807E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.847293377077
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.795361460589
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.654606914985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.513852369381
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.098418243795
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.670476696440
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.659474781225
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.890579840991
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 789

 Acceptance ratio         (%)  =  49.9107
 Diffusion constant  (Bohr^2)  = 2.5318E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.007754578472
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.793572074570
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.037343500230
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.281114925890
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.257090059171
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.193113437673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.682753066423
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.232549569579
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 790

 Acceptance ratio         (%)  =  49.8442
 Diffusion constant  (Bohr^2)  = 2.7119E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.897832104707
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.652033681764
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.127360773952
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.602687866140
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.005629192600
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.075510780843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.682650535318
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.601510561874
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 791

 Acceptance ratio         (%)  =  50.0344
 Diffusion constant  (Bohr^2)  = 2.5008E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.896699448386
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.187606608798
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.161697948499
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.135789288199
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.540069463314
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.669152765080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.909980702794
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.700758474400
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 792

 Acceptance ratio         (%)  =  50.1818
 Diffusion constant  (Bohr^2)  = 2.5352E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.480986356314
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.805229417131
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.202330994478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.599432571825
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.741979179574
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.126822203063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.191709301358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.322907918721
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 793

 Acceptance ratio         (%)  =  50.0972
 Diffusion constant  (Bohr^2)  = 2.7267E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.221911722608
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.691344671029
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.736737257952
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.782129844876
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.369019799766
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.063285150309
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.591727809723
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.159422859648
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 794

 Acceptance ratio         (%)  =  49.8851
 Diffusion constant  (Bohr^2)  = 2.5689E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.114431873524
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.676983218530
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.113681137344
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.550379056158
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.247178498183
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.937834790061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.692535781857
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.507522493613
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 795

 Acceptance ratio         (%)  =  50.0014
 Diffusion constant  (Bohr^2)  = 2.6024E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.917184478424
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.732798181403
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.820621997493
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.908445813582
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.105746065956
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.070546310804
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.543858095939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.367565719178
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 796

 Acceptance ratio         (%)  =  50.1218
 Diffusion constant  (Bohr^2)  = 2.5418E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.484837445542
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.420683571591
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.692504390771
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.964325209950
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.361284423263
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.029807338365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.251889067768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.860797306140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 797

 Acceptance ratio         (%)  =  49.9237
 Diffusion constant  (Bohr^2)  = 2.7531E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.971866187329
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.640566433065
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.675679743765
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.710793054466
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.068196026523
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.069708503904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.058418365536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.920513835109
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 798

 Acceptance ratio         (%)  =  50.0167
 Diffusion constant  (Bohr^2)  = 2.7456E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.245091150093
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.607919737710
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.960221055986
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.312522374261
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.308774293933
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.399245291382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.671149106932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.963129521618
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 799

 Acceptance ratio         (%)  =  49.9377
 Diffusion constant  (Bohr^2)  = 2.7307E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.547286308547
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.873595894706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.014483890856
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.155371887007
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.876645609383
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.185070179538
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.548844687923
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.487128899002
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 800

 Acceptance ratio         (%)  =  49.8377
 Diffusion constant  (Bohr^2)  = 2.4995E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.336882975861
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.527390805324
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.887886332312
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.248381859300
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.320037187314
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.870554799699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.380788246057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.190196259044
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 801

 Acceptance ratio         (%)  =  49.9493
 Diffusion constant  (Bohr^2)  = 2.6473E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.083161780319
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.928652869820
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          49.205513367171
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          56.482373864523
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.467578056269
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.043074111221
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.050521138436
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.539868970946
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 802

 Acceptance ratio         (%)  =  49.9837
 Diffusion constant  (Bohr^2)  = 2.5331E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.259112935563
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.635036155979
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.917968820461
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.200901484943
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.349912497672
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.427479516244
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.868216924109
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.090824910193
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 803

 Acceptance ratio         (%)  =  49.9851
 Diffusion constant  (Bohr^2)  = 2.6722E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.633113664442
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.739157395336
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.735938101825
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.732718808315
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.828034465907
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.177687687665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.327305401130
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.321583247558
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 804

 Acceptance ratio         (%)  =  50.0302
 Diffusion constant  (Bohr^2)  = 2.5911E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.889708104072
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.060946342506
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.825664401180
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.590382459853
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.406417852706
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.806604033589
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.702648106311
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.489626220016
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 805

 Acceptance ratio         (%)  =  50.1074
 Diffusion constant  (Bohr^2)  = 2.9357E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.200639620097
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.208459459254
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.049743972920
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.891028486586
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.864862485480
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.132239089012
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.836060936878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.838959362386
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 806

 Acceptance ratio         (%)  =  50.1707
 Diffusion constant  (Bohr^2)  = 2.6000E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.960848939169
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.287628830013
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.693027199860
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.098425569708
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.704241175311
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.231063606817
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.620026547021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.684721764893
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 807

 Acceptance ratio         (%)  =  50.0298
 Diffusion constant  (Bohr^2)  = 2.5245E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.055501440922
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.844796219791
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.355328193537
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.865860167282
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.356061066843
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.988246714407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.995017058985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.650709277735
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 808

 Acceptance ratio         (%)  =  50.1465
 Diffusion constant  (Bohr^2)  = 2.6593E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.271669758972
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.354327066680
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.368665335803
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.383003604926
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.081760231782
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.113774197293
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.527566357720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.332031928645
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 809

 Acceptance ratio         (%)  =  49.8265
 Diffusion constant  (Bohr^2)  = 2.4004E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.867021499212
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.962746841190
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.253114742332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.543482643474
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.285531746531
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.989579773440
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.430754080160
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.155642560189
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 810

 Acceptance ratio         (%)  =  49.9428
 Diffusion constant  (Bohr^2)  = 2.6772E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.059984377471
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.682317402856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.231282129213
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.780246855571
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.198065186456
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.142234099293
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.303410909790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.963111624041
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 811

 Acceptance ratio         (%)  =  49.9814
 Diffusion constant  (Bohr^2)  = 2.5403E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.994072143500
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.308115226786
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.423240619066
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.538366011347
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.757950776416
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.134697832346
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.965048447176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.072399838415
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 812

 Acceptance ratio         (%)  =  49.9795
 Diffusion constant  (Bohr^2)  = 2.6441E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.035066226874
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.205492064707
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.127086657226
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.048681249745
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.696321697711
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.931975606245
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.663269111705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.034971807749
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 813

 Acceptance ratio         (%)  =  49.8451
 Diffusion constant  (Bohr^2)  = 2.4227E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.295744131612
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.321887820099
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.780797992788
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.239708165477
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.073395357840
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.775449035571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.397943089035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.549098695623
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 814

 Acceptance ratio         (%)  =  50.1725
 Diffusion constant  (Bohr^2)  = 2.5343E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.039765614770
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.138931490864
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.951953807813
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.764976124762
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.634460511764
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.400670389086
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.172933532882
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.137802632032
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 815

 Acceptance ratio         (%)  =  50.0265
 Diffusion constant  (Bohr^2)  = 2.9321E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.727914250547
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.813730215533
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.570380702064
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.327031188595
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.997407872209
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.132583892152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.288399462643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.158407698282
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 816

 Acceptance ratio         (%)  =  49.9856
 Diffusion constant  (Bohr^2)  = 2.5670E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.931760584978
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.203977889724
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.725182769836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.246387649948
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.591501880832
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.959568419843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.017717515324
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.466647214649
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 817

 Acceptance ratio         (%)  =  49.9619
 Diffusion constant  (Bohr^2)  = 2.6029E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.230515700088
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.791227390106
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.091059010323
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.390890630541
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.477506496323
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.790811247758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.662664171215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.394346427134
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 818

 Acceptance ratio         (%)  =  50.1353
 Diffusion constant  (Bohr^2)  = 2.6905E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.596639862590
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.965557413404
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.127881548916
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.290205684428
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.017960682123
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.940693855958
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.981701818994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.023047280913
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 819

 Acceptance ratio         (%)  =  50.1065
 Diffusion constant  (Bohr^2)  = 2.5968E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.777581825702
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.637682770765
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.205432571553
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.773182372342
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.871028002596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.250426770534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.778214014668
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.656759241538
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 820

 Acceptance ratio         (%)  =  50.0428
 Diffusion constant  (Bohr^2)  = 2.5515E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.996418039439
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.562164438560
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.168072132552
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.773979826543
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.014345884129
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.944420580213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.782226781498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.823460317156
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 821

 Acceptance ratio         (%)  =  49.7275
 Diffusion constant  (Bohr^2)  = 2.6326E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.223968594636
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.228856354603
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.676713100184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.124569845764
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.908588355368
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.657102352664
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.065792093696
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.500101385664
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 822

 Acceptance ratio         (%)  =  50.1060
 Diffusion constant  (Bohr^2)  = 2.7303E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -60.686349046299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.219648317077
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          51.112857857014
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          61.006067396951
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -58.361760769505
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.995090593676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.204748773167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.847897409986
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 823

 Acceptance ratio         (%)  =  50.2325
 Diffusion constant  (Bohr^2)  = 2.5893E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.732001942140
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.657600605101
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.715510925261
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.773421245421
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.845365953371
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.181097088297
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.977122722981
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.950659681314
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 824

 Acceptance ratio         (%)  =  50.1209
 Diffusion constant  (Bohr^2)  = 2.5713E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.669907282575
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.666565588479
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.637259013138
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          50.607952437796
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.792236277183
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.441943724124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.920151249446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.685971248140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 825

 Acceptance ratio         (%)  =  49.9330
 Diffusion constant  (Bohr^2)  = 2.7365E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.633084814010
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.199888694014
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.647786587334
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.095684480655
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.288736914153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.232765101881
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.625982352422
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.104480336388
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 826

 Acceptance ratio         (%)  =  49.9670
 Diffusion constant  (Bohr^2)  = 2.7246E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.493652747862
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.233996842004
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.866959169197
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.499921496391
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.183412995995
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.549209743715
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.099060399104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.366437659393
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 827

 Acceptance ratio         (%)  =  49.7749
 Diffusion constant  (Bohr^2)  = 2.6492E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.827080374116
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.681250498397
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.937359626738
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.193468755079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.964094278642
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.196880814181
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.137275809009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.976300716186
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 828

 Acceptance ratio         (%)  =  50.1060
 Diffusion constant  (Bohr^2)  = 2.6708E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.868405955996
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.025631863817
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.132447316464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.239262769111
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.349801225943
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.701989202832
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.747210617148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.695420188373
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 829

 Acceptance ratio         (%)  =  50.0939
 Diffusion constant  (Bohr^2)  = 2.6557E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.786198840148
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.072000877320
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.216696258262
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.361391639205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.313963123598
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.220377086176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.211157239887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.676817030114
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 830

 Acceptance ratio         (%)  =  50.1911
 Diffusion constant  (Bohr^2)  = 2.6326E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.836622751443
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.363477003041
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          50.971113352243
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          60.578749701445
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.655863160613
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.086282952579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.399415875715
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.657269762523
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 831

 Acceptance ratio         (%)  =  50.0716
 Diffusion constant  (Bohr^2)  = 2.7404E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.397887782417
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.701795687018
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.249156054486
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.796516421954
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.555446875565
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.891974167892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.376912029062
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.929490985604
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 832

 Acceptance ratio         (%)  =  49.8805
 Diffusion constant  (Bohr^2)  = 2.7629E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.470989351293
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.007242891338
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.090648482764
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.174054074189
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.933995648760
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.874500171445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.930850815651
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.122354995447
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 833

 Acceptance ratio         (%)  =  50.2251
 Diffusion constant  (Bohr^2)  = 2.5269E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.216004908267
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.781855637622
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.340420911480
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.898986185337
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.453623952019
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.904173833913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.489245270067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.131447484135
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 834

 Acceptance ratio         (%)  =  49.9758
 Diffusion constant  (Bohr^2)  = 2.4887E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.482658501899
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.035674423145
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.745961581368
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.456248739591
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.974096331174
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.325393692666
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.544737488251
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.245247464411
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 835

 Acceptance ratio         (%)  =  50.0344
 Diffusion constant  (Bohr^2)  = 2.4681E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.585853518367
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.982736623209
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.879588325968
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.776440028728
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.024353547705
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.039097645294
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.015678364938
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.952227171938
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 836

 Acceptance ratio         (%)  =  49.8926
 Diffusion constant  (Bohr^2)  = 2.5194E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.002787665830
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.863138117805
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.641209041647
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.419279965488
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.321689189765
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.924452999198
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.512914311995
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.266772123033
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 837

 Acceptance ratio         (%)  =  49.8484
 Diffusion constant  (Bohr^2)  = 2.4817E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.995658934714
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.230893678987
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.966787749445
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.702681819903
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.682316019830
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.438186122978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.064463923025
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.943961780216
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 838

 Acceptance ratio         (%)  =  49.8847
 Diffusion constant  (Bohr^2)  = 2.5149E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.120243301810
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.053031469062
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.048730322833
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.044429176604
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.629038177002
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.292315769010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.501381895331
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.580027949320
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 839

 Acceptance ratio         (%)  =  49.9544
 Diffusion constant  (Bohr^2)  = 2.5920E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.977558294036
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.698369733328
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.616665030238
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.534960327148
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.131691433493
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.339339445743
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.845986643642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.374955764406
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 840

 Acceptance ratio         (%)  =  49.9089
 Diffusion constant  (Bohr^2)  = 2.5802E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.443994694131
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.689559948900
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.797717166894
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.905874384888
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.589318049160
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.828593154971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.242018942065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.824107737934
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 841

 Acceptance ratio         (%)  =  49.8251
 Diffusion constant  (Bohr^2)  = 2.6580E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.758711811522
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.941679856971
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.344729695023
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.747779533074
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.156155074623
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.906679531701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.132564826207
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.069730219884
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 842

 Acceptance ratio         (%)  =  49.9237
 Diffusion constant  (Bohr^2)  = 2.5654E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.511877751986
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.094392138943
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.778810483471
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.463228828000
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.062033297058
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.328114280158
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.960211428003
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.570063850787
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 843

 Acceptance ratio         (%)  =  49.8679
 Diffusion constant  (Bohr^2)  = 2.5085E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.606604972220
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.969948326440
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.109915495066
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          48.249882663693
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.032316704790
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.210921280522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.744444964292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.501206978980
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 844

 Acceptance ratio         (%)  =  49.8224
 Diffusion constant  (Bohr^2)  = 2.8292E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.166007960100
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.967463861093
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.382481932002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.797500002911
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.589235227322
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.341166120132
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.344939038803
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.414537691349
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 845

 Acceptance ratio         (%)  =  49.9712
 Diffusion constant  (Bohr^2)  = 2.6093E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.652380829844
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.818938737329
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.256148476810
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.693358216291
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.927082973303
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.932727181559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.534443929314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.674633774452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 846

 Acceptance ratio         (%)  =  49.8326
 Diffusion constant  (Bohr^2)  = 2.7320E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.035170223817
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.630792578414
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.763678280964
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.896563983515
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.121726208360
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.880643237908
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.926908848447
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.924539402179
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 847

 Acceptance ratio         (%)  =  49.9056
 Diffusion constant  (Bohr^2)  = 2.5344E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.190159200688
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.228741497255
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.286466984411
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.344192471568
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.874664104072
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.894591085550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.621246512005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.851991322383
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 848

 Acceptance ratio         (%)  =  50.0656
 Diffusion constant  (Bohr^2)  = 2.6717E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.285417697299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.993608508746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.297346096387
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.601083684027
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.734789612174
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.276603420185
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.539630501265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.528237468906
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 849

 Acceptance ratio         (%)  =  49.9084
 Diffusion constant  (Bohr^2)  = 2.7391E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.896528136049
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.943903702163
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.931472436435
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.919041170708
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.296195244341
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.996837441648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.263108201341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.970075515352
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 850

 Acceptance ratio         (%)  =  50.0353
 Diffusion constant  (Bohr^2)  = 2.5269E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.967903479918
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.034784737529
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.273618955275
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.512453173020
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.458451623577
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.433299809834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.181871680792
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.290120247381
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 851

 Acceptance ratio         (%)  =  49.8800
 Diffusion constant  (Bohr^2)  = 2.5308E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.251596591471
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.231622366809
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.397062885697
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          46.562503404585
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.938982364409
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.277691236402
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.001325298343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.784651697531
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 852

 Acceptance ratio         (%)  =  50.0735
 Diffusion constant  (Bohr^2)  = 2.7310E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.781451612750
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.122893036013
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.303913416621
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.484933797230
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.360108054893
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.887631019459
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.053651183420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.805912109068
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 853

 Acceptance ratio         (%)  =  50.1042
 Diffusion constant  (Bohr^2)  = 2.6039E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.069021742455
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.141623811007
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.460845031499
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.780066251990
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.666408959592
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.044071999669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.702139350726
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.991658391465
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 854

 Acceptance ratio         (%)  =  50.1767
 Diffusion constant  (Bohr^2)  = 2.5767E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.036083199501
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.101573251887
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.792407830296
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.483242408705
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.593419857517
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.882816087041
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.229817956527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.753582011968
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 855

 Acceptance ratio         (%)  =  49.9916
 Diffusion constant  (Bohr^2)  = 2.5592E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.180004846548
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.773441546290
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.901162917448
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          50.028884288606
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.409209798967
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.040462381257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.892374308170
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.442702127946
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 856

 Acceptance ratio         (%)  =  49.9977
 Diffusion constant  (Bohr^2)  = 2.5492E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.184152992532
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.439662561077
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.252398945564
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.065135330051
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.079578959739
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.896718610302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.746623233466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.770325663425
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 857

 Acceptance ratio         (%)  =  49.9335
 Diffusion constant  (Bohr^2)  = 2.6133E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.438031590986
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.663019337625
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.647851039955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.632682742284
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.556814334741
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.196220524649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.462938072070
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.709903212680
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 858

 Acceptance ratio         (%)  =  49.7661
 Diffusion constant  (Bohr^2)  = 2.5675E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.146765260316
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.897512788190
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.531894555892
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.166276323594
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.500041454635
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.949955907335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.201129039480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.751131677509
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 859

 Acceptance ratio         (%)  =  49.7921
 Diffusion constant  (Bohr^2)  = 2.6976E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.033448709969
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.946725405634
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.645101625528
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.343477845422
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.435937521733
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.226122304387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.663725949436
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.001666123316
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 860

 Acceptance ratio         (%)  =  49.8024
 Diffusion constant  (Bohr^2)  = 2.3893E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.673198509159
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.917647582263
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.705216105218
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.492784628173
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.046609497552
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.157268530419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.899843690600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.695965662630
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 861

 Acceptance ratio         (%)  =  50.0512
 Diffusion constant  (Bohr^2)  = 2.3156E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.338190762324
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.251877470107
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.228134676608
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.204391883109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.045831638560
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.019649323202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.085710891985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.020229930223
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 862

 Acceptance ratio         (%)  =  49.8926
 Diffusion constant  (Bohr^2)  = 2.4650E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.029440982946
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.666304095908
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.673891419303
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.681478742699
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.151508484983
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.068027076315
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.410646072873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.191110511575
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 863

 Acceptance ratio         (%)  =  49.9670
 Diffusion constant  (Bohr^2)  = 2.6994E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.389265387750
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.154567030365
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.796224382955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.437881735545
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.999595824244
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.394383651454
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.228681694637
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.834702218938
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 864

 Acceptance ratio         (%)  =  49.7963
 Diffusion constant  (Bohr^2)  = 2.4458E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.013198535659
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.192491678363
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.246386871817
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.300282065271
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.661453620151
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.260269927286
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.609889548599
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.688166001162
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 865

 Acceptance ratio         (%)  =  49.9307
 Diffusion constant  (Bohr^2)  = 2.5404E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.269913883693
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.735488068061
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.858151931550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.980815795040
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.461165357883
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.382692971536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.658023871519
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.814165542100
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 866

 Acceptance ratio         (%)  =  49.8977
 Diffusion constant  (Bohr^2)  = 2.4681E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.143761203240
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.137563626527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.148778123917
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.159992621306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.737088235896
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.188088941777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.771238439078
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.846061261404
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 867

 Acceptance ratio         (%)  =  50.0093
 Diffusion constant  (Bohr^2)  = 2.7223E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.029111743431
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.582976620279
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.361328628610
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.139680636942
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.067851769839
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.744616966055
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.217186839546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.404718103652
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 868

 Acceptance ratio         (%)  =  49.9819
 Diffusion constant  (Bohr^2)  = 2.8188E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.892094872520
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.025841624167
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.268297377331
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.510753130496
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.373699902816
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.920550401823
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.028683583504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.734433278865
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 869

 Acceptance ratio         (%)  =  49.9944
 Diffusion constant  (Bohr^2)  = 2.5882E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.793447830436
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.057156856715
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.048703096122
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.040249335530
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.306368093280
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.228967407158
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.381807405506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.846471905069
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 870

 Acceptance ratio         (%)  =  49.8712
 Diffusion constant  (Bohr^2)  = 2.6666E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.611551096287
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.961873179956
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.192388760662
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.422904341368
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.029187682372
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.289582796050
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.367080357553
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.048309879131
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 871

 Acceptance ratio         (%)  =  50.0637
 Diffusion constant  (Bohr^2)  = 2.6336E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.269191685024
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.096637889762
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.843787059765
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.590936229768
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.821592980916
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.012832040045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.588994874346
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.754569853385
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 872

 Acceptance ratio         (%)  =  49.9581
 Diffusion constant  (Bohr^2)  = 2.4998E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.545512837361
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.769701958601
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.080930153438
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.392158348276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.770978202091
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.858079871253
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.680207084700
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.051149011356
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 873

 Acceptance ratio         (%)  =  50.1674
 Diffusion constant  (Bohr^2)  = 2.5654E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.153739006362
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.429631694299
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.999276693562
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.568921692826
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.039134106790
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.930764957307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.716101578720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.746202514623
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 874

 Acceptance ratio         (%)  =  49.9447
 Diffusion constant  (Bohr^2)  = 2.6987E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.029536582234
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.056168629808
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.095561533316
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.134954436824
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.541468618172
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.962482071475
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.764356524591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.260405834944
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 875

 Acceptance ratio         (%)  =  49.9898
 Diffusion constant  (Bohr^2)  = 2.5108E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.395915640936
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.227515846018
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.503573771872
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.779631697727
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.079194893083
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.976430294524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.715307049648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.659681862041
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 876

 Acceptance ratio         (%)  =  50.1483
 Diffusion constant  (Bohr^2)  = 2.4773E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.339951598881
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.792446786363
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.312974023380
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.833501260396
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.588161791373
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.007891816600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.826701588961
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.230647980988
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 877

 Acceptance ratio         (%)  =  50.0595
 Diffusion constant  (Bohr^2)  = 2.6550E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.638012703025
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.794816844089
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.392801152712
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.990785461336
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.888592953243
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.190634584758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.103829185927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.024601647926
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 878

 Acceptance ratio         (%)  =  50.1237
 Diffusion constant  (Bohr^2)  = 2.6562E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.968852670791
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.158894233514
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.797472240980
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.436050248446
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.583510310434
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.181065872075
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.434346916074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.669770733565
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 879

 Acceptance ratio         (%)  =  49.7921
 Diffusion constant  (Bohr^2)  = 2.7077E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.172624026696
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.274453052227
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.931259701564
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.588066350901
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.902840485053
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.418001333555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.272989089006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.952147270398
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 880

 Acceptance ratio         (%)  =  49.9107
 Diffusion constant  (Bohr^2)  = 2.9743E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.277297809850
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.875934704618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.438779978781
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.001625252945
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.608995920597
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.190032807183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.943864521600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.144835793820
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 881

 Acceptance ratio         (%)  =  50.1535
 Diffusion constant  (Bohr^2)  = 2.7296E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.218668122078
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.395374386409
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          53.885961504669
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          64.376548622930
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.069805914616
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.471392904071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.510120649060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.968921830373
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 882

 Acceptance ratio         (%)  =  49.8507
 Diffusion constant  (Bohr^2)  = 2.4715E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.994353966037
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.517449920833
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.076330969681
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.635212018528
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.967567292999
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.221656673576
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.968124840167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.778900873592
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 883

 Acceptance ratio         (%)  =  49.8907
 Diffusion constant  (Bohr^2)  = 2.6437E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.890826637768
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.239318456695
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.448815501362
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.658312546029
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.585908500592
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.329395490232
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.065566664890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.150262674066
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 884

 Acceptance ratio         (%)  =  50.1283
 Diffusion constant  (Bohr^2)  = 2.7283E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.293457452536
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.599921333526
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.428529264395
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.257137195265
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.349142192191
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.029701758121
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.087056187679
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.708212237367
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 885

 Acceptance ratio         (%)  =  49.9884
 Diffusion constant  (Bohr^2)  = 2.8308E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.235377395936
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.297310447385
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.567741072193
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.838171697000
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.988451249451
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.324162426819
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.095152719805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.782539043534
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 886

 Acceptance ratio         (%)  =  49.9405
 Diffusion constant  (Bohr^2)  = 2.7552E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.060651044469
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.872660671999
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.130283448166
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.387906224333
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.389075122597
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.376009260595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.192924956545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.427840573353
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 887

 Acceptance ratio         (%)  =  49.9916
 Diffusion constant  (Bohr^2)  = 2.5616E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.878945179839
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.116236055562
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.176152930432
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.236069805303
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.450944641530
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.415793036918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.792259704943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.925522026494
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 888

 Acceptance ratio         (%)  =  49.9261
 Diffusion constant  (Bohr^2)  = 2.5076E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.935419418200
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.724358289097
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.196967446626
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.669576604155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.115541113426
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.819387384972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.423453510747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.488525012350
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 889

 Acceptance ratio         (%)  =  50.0442
 Diffusion constant  (Bohr^2)  = 2.5647E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.077235515405
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.865224515860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.680487583918
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.495750651976
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.398223437394
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.883479781434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.902973135404
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.621269916576
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 890

 Acceptance ratio         (%)  =  49.9344
 Diffusion constant  (Bohr^2)  = 2.4546E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.271326440853
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.910340380240
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.064400947541
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.218461514842
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.637430227222
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.002019850552
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.156749609670
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.517299531896
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 891

 Acceptance ratio         (%)  =  50.0674
 Diffusion constant  (Bohr^2)  = 2.7679E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.595940972408
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.415231949810
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.114382959805
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.813533969800
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.466936328348
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.314302537873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.394425443879
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.613186577658
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 892

 Acceptance ratio         (%)  =  50.1279
 Diffusion constant  (Bohr^2)  = 2.7176E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.318498331210
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.964618855473
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.884901071133
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.805183286793
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.738880592812
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.111222004532
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.004066787556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.153964190211
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 893

 Acceptance ratio         (%)  =  50.0023
 Diffusion constant  (Bohr^2)  = 2.7251E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.254511183596
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.003884045566
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.346180481238
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.688476916910
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.714158635291
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.996072593560
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.589601345379
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.879370116528
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 894

 Acceptance ratio         (%)  =  50.0428
 Diffusion constant  (Bohr^2)  = 2.6486E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.651782626988
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.111890156769
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.009433366985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.906976577201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.219436189887
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.162425202774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.922824598065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.540963205404
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 895

 Acceptance ratio         (%)  =  49.7898
 Diffusion constant  (Bohr^2)  = 2.7634E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.276848310435
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.943291465081
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.234717871914
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.526144278747
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.675903181646
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.989127802257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.728257330065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.063226346162
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 896

 Acceptance ratio         (%)  =  50.0605
 Diffusion constant  (Bohr^2)  = 2.6714E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.163457945080
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.366952496869
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.103997297697
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.841042098524
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.986173848079
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.995829673163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.961164083000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.979160561757
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 897

 Acceptance ratio         (%)  =  49.8819
 Diffusion constant  (Bohr^2)  = 2.7783E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.931339554783
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.030484268683
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.256065584253
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.481646899823
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.417587229595
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.276316650491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.763325886055
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.069422005968
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 898

 Acceptance ratio         (%)  =  49.8837
 Diffusion constant  (Bohr^2)  = 2.4541E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.171154316533
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.255921530051
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.934318779819
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.612716029587
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.882839252713
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.391168923505
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.280106904590
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.006098728372
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 899

 Acceptance ratio         (%)  =  49.8958
 Diffusion constant  (Bohr^2)  = 2.6911E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.340654477506
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.695280129124
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.182767683076
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.670255237028
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.491698012760
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.857547443703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.787369266551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.438123810088
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 900

 Acceptance ratio         (%)  =  49.8912
 Diffusion constant  (Bohr^2)  = 2.6797E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.756387237610
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.311426078591
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.130274159202
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.949122239812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.523576722330
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.463307762997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.555649439768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.568764954441
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 901

 Acceptance ratio         (%)  =  49.9307
 Diffusion constant  (Bohr^2)  = 2.4465E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.015261386740
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.006295946795
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.840223780796
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.674151614796
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.477320739664
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.144015813366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.874571747455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.253235194425
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 902

 Acceptance ratio         (%)  =  50.0507
 Diffusion constant  (Bohr^2)  = 2.6981E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.770112047279
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.369227942672
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.446598308522
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.523968674373
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.595103396080
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.968233381055
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.942814936282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.379478159147
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 903

 Acceptance ratio         (%)  =  49.9698
 Diffusion constant  (Bohr^2)  = 2.8087E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.112834287987
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.271277051067
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.487016523023
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.702755994978
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.839874745183
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.940303242699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.927577760974
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.147399773092
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 904

 Acceptance ratio         (%)  =  50.0423
 Diffusion constant  (Bohr^2)  = 2.5516E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.632929367369
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.016227132734
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.573591933824
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.130956734913
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.104919906232
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.276476219487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.021187866958
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.639791741240
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 905

 Acceptance ratio         (%)  =  49.9065
 Diffusion constant  (Bohr^2)  = 2.6391E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.963293142837
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.820851629607
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.938974491895
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.057097354184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.239908178573
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.250089492897
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.792370943886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.302373272416
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 906

 Acceptance ratio         (%)  =  49.8344
 Diffusion constant  (Bohr^2)  = 2.6122E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.097467668603
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.181986885683
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.360131778707
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.538276671731
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.735217960416
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.377678421566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.066812549667
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.953916167684
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 907

 Acceptance ratio         (%)  =  49.8205
 Diffusion constant  (Bohr^2)  = 2.5868E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.193214134606
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.694546371873
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.276415886404
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.858285400935
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.343523912608
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.090090160990
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.654580465798
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.220966392200
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 908

 Acceptance ratio         (%)  =  49.8358
 Diffusion constant  (Bohr^2)  = 2.6748E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.855471494030
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.037817892049
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.158451570996
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.279085249944
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.349052792208
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.414880982457
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.379015530363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.615081755697
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 909

 Acceptance ratio         (%)  =  49.9586
 Diffusion constant  (Bohr^2)  = 2.5341E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.338999838326
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.106518079512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.760441185331
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.414364291149
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.901281323967
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.253874684365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.264401787100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.109245778768
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 910

 Acceptance ratio         (%)  =  49.8000
 Diffusion constant  (Bohr^2)  = 2.5291E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.175361319202
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.698947598716
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.134028257571
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.569108916425
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.330072324047
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.530729532953
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.193402795177
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.332600938177
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 911

 Acceptance ratio         (%)  =  49.8177
 Diffusion constant  (Bohr^2)  = 2.5213E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.761544268960
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.206405718868
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.105243169782
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.004080620695
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.423713393957
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.955803665956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.898730386636
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.519213326723
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 912

 Acceptance ratio         (%)  =  50.4106
 Diffusion constant  (Bohr^2)  = 2.5086E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.683820133303
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.952803306638
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.240891132202
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.528978957765
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.092386846070
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.048485074260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.044618204837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.903746284506
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 913

 Acceptance ratio         (%)  =  49.9554
 Diffusion constant  (Bohr^2)  = 2.4055E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.276951683510
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.914433697893
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.493090383867
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.071747069841
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.647148787532
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.323430221627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.201459022210
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.230880013050
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 914

 Acceptance ratio         (%)  =  49.9526
 Diffusion constant  (Bohr^2)  = 2.5339E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.432341711703
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.240336691372
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.830125415636
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.419914139901
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.128441809205
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.228034641485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.559451724153
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.202975273463
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 915

 Acceptance ratio         (%)  =  50.0209
 Diffusion constant  (Bohr^2)  = 2.4072E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.858344144372
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.296258341620
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.512467096723
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.728675851826
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.610365892122
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.968958204977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.341350494664
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.762026397566
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 916

 Acceptance ratio         (%)  =  49.9093
 Diffusion constant  (Bohr^2)  = 2.4635E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.686956038746
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.516208768856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.838323895053
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.160439021250
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.658928213731
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.158255916055
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.905937402230
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.088753272444
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 917

 Acceptance ratio         (%)  =  49.9828
 Diffusion constant  (Bohr^2)  = 2.7451E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.496747507654
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.914429299710
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.803069429425
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.691709559140
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.866940213493
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.715352266734
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.923536229206
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.341243748979
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 918

 Acceptance ratio         (%)  =  50.0051
 Diffusion constant  (Bohr^2)  = 2.6684E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.274085419955
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.064131630982
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.351908805177
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.639685979371
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.793980457066
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.577301868292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.013499980462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.642217655104
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 919

 Acceptance ratio         (%)  =  49.9740
 Diffusion constant  (Bohr^2)  = 2.4835E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.989881174319
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.295799880449
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.332802296759
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.369804713068
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.741444460898
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.260380343421
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.614543177460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.612718373142
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 920

 Acceptance ratio         (%)  =  50.0242
 Diffusion constant  (Bohr^2)  = 2.8397E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.523329293485
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.072884873994
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.963764963577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.854645053161
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.051977573608
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.371499330625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.774691751983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.351214847751
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 921

 Acceptance ratio         (%)  =  49.9586
 Diffusion constant  (Bohr^2)  = 2.7471E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.881616476453
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.079201328041
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.584338282436
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.089475236832
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.416581210623
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.289820543423
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.963707916365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.257306162319
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 922

 Acceptance ratio         (%)  =  50.1851
 Diffusion constant  (Bohr^2)  = 2.5208E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.862062121345
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.017934997578
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.158929522759
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.299924047941
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.335760525052
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.402404062166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.777435749681
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.039271162463
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 923

 Acceptance ratio         (%)  =  49.8819
 Diffusion constant  (Bohr^2)  = 2.5450E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.910548663953
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.849557640377
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.177860900003
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.506164159630
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.215869710460
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.255239553061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.230261772702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.759152509182
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 924

 Acceptance ratio         (%)  =  50.1279
 Diffusion constant  (Bohr^2)  = 2.6568E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.119041011545
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.054789774677
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.605983529546
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.157177284416
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.629594192352
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.784616297971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.922322598263
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.508112107940
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 925

 Acceptance ratio         (%)  =  50.1283
 Diffusion constant  (Bohr^2)  = 2.6413E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.701116469303
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.115480944641
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.593322709120
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.071164473599
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.272360820073
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.069430580146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.075726068926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.733934668707
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 926

 Acceptance ratio         (%)  =  49.7047
 Diffusion constant  (Bohr^2)  = 2.5144E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.799895408119
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.100487439828
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.922312124612
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.744136809396
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.356146254076
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.865369332785
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.289925828335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.068410241473
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 927

 Acceptance ratio         (%)  =  49.8991
 Diffusion constant  (Bohr^2)  = 2.6055E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.996824609746
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.747628484626
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.681963084998
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.616297685370
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.200216500501
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.716546464748
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.433162370735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.516399405486
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 928

 Acceptance ratio         (%)  =  49.9893
 Diffusion constant  (Bohr^2)  = 2.4061E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.121827875252
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.040867765945
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.969742492251
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.898617218558
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.618459047325
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.089170128997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.682096446989
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.974467270666
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 929

 Acceptance ratio         (%)  =  49.8493
 Diffusion constant  (Bohr^2)  = 2.6169E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.906925123272
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.263879050901
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.964825296444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.665771541988
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.626567580302
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.077242223533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.504541166735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.800731362900
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 930

 Acceptance ratio         (%)  =  50.1158
 Diffusion constant  (Bohr^2)  = 2.6152E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.906363024739
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.478567963587
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.606005200111
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.733442436634
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.840694394456
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.882240865323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.113923534299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.390988274519
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 931

 Acceptance ratio         (%)  =  50.0000
 Diffusion constant  (Bohr^2)  = 2.6367E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.983295040403
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.937658096722
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.525405257971
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.113152419219
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.376716543254
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.335099127626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.868840154501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.157024483622
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 932

 Acceptance ratio         (%)  =  49.8707
 Diffusion constant  (Bohr^2)  = 2.6338E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.848563855640
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.118981193289
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.327915845510
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.536850497731
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.423308455059
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.658709001842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.767117230926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.685099774025
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 933

 Acceptance ratio         (%)  =  49.9935
 Diffusion constant  (Bohr^2)  = 2.7056E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.068036486370
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.877921962680
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          54.918267261093
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          67.958612559506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.401721855179
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.060171581805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.443965783465
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.982072346480
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 934

 Acceptance ratio         (%)  =  49.9912
 Diffusion constant  (Bohr^2)  = 2.5587E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.971800671652
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.536315930254
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.237596176521
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.938876422788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.963880008036
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.399556800002
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.358924518139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.995487710100
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 935

 Acceptance ratio         (%)  =  49.8405
 Diffusion constant  (Bohr^2)  = 2.6148E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.765492074068
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.652388025781
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.960528657225
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.268669288669
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.873643505979
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.948855700167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.233629976277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.411130770131
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 936

 Acceptance ratio         (%)  =  49.8749
 Diffusion constant  (Bohr^2)  = 2.4364E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -63.041927352296
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.707670477517
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.711903354630
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.716136231743
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -62.205361235943
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.970512168175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.988629777439
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.812756373321
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 937

 Acceptance ratio         (%)  =  50.1544
 Diffusion constant  (Bohr^2)  = 2.5739E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.818846992053
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.505483440005
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.589403695307
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.673323950608
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.780093838188
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.790197601630
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.416469777599
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.846178337781
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 938

 Acceptance ratio         (%)  =  50.0693
 Diffusion constant  (Bohr^2)  = 2.7060E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.703409984710
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.484829335101
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          46.605634487806
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          51.726439640511
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.644002725940
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.622353682290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.650974958681
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.384618550452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 939

 Acceptance ratio         (%)  =  50.3455
 Diffusion constant  (Bohr^2)  = 2.7320E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.332501160730
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.838984792754
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.899073668161
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.959162543568
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.627249359613
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.823145507326
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.540903607060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.090508740121
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 940

 Acceptance ratio         (%)  =  50.0019
 Diffusion constant  (Bohr^2)  = 2.4683E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.562375399618
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.611849376547
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          48.669283902831
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          55.726718429115
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.629988182294
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.726080370932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.668431679108
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.312363125882
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 941

 Acceptance ratio         (%)  =  49.8884
 Diffusion constant  (Bohr^2)  = 2.5216E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.940314796194
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.173296019401
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.613569650247
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.053843281092
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.569374221724
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.279688964808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.018584303100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.169521116567
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 942

 Acceptance ratio         (%)  =  49.8772
 Diffusion constant  (Bohr^2)  = 2.5948E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.529603874948
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.612469907176
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.213091970709
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.813714034242
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.597837188253
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.489404454264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.225982871198
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.138741228682
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 943

 Acceptance ratio         (%)  =  49.9475
 Diffusion constant  (Bohr^2)  = 2.5634E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.202117681152
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.191277171855
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.631977797112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.072678422369
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.849158259136
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.139684115253
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.318829125798
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.329986751409
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 944

 Acceptance ratio         (%)  =  49.9554
 Diffusion constant  (Bohr^2)  = 2.3399E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.320197359894
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.265238539958
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.956716099356
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.648193658753
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.041199305982
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.088542770672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.270954874952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.141212798298
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 945

 Acceptance ratio         (%)  =  50.0665
 Diffusion constant  (Bohr^2)  = 2.7203E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.726833573754
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.674009425314
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.442812348911
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.211615272508
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.856606405198
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.795514836375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.947269329875
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.295148088302
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 946

 Acceptance ratio         (%)  =  50.0656
 Diffusion constant  (Bohr^2)  = 2.4507E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.842173859702
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.118773418767
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.637992690503
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.157211962239
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.416710684599
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.181717277132
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.708733656382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.110305694652
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 947

 Acceptance ratio         (%)  =  49.9428
 Diffusion constant  (Bohr^2)  = 2.4668E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.903028923097
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.797253344298
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.947359566010
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.097465787721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.156045673524
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.010267646788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.600582325077
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.434269004765
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 948

 Acceptance ratio         (%)  =  49.9121
 Diffusion constant  (Bohr^2)  = 2.5146E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.152088014008
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.472288760721
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.448669742443
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.425050724165
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.080140180859
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.083332383617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.358415389188
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.194942824712
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 949

 Acceptance ratio         (%)  =  50.0181
 Diffusion constant  (Bohr^2)  = 2.4307E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.885635830021
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.357579541097
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.720147853885
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.082716166673
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.698978777247
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.244493056334
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.700871336844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.757399503262
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 950

 Acceptance ratio         (%)  =  50.0572
 Diffusion constant  (Bohr^2)  = 2.3609E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.196232777867
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.951058957442
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.434702400005
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.918345842568
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.603055141439
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.576330333186
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.308512071749
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.129126597124
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 951

 Acceptance ratio         (%)  =  50.1474
 Diffusion constant  (Bohr^2)  = 2.4898E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.475612321141
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.524898628286
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.859260262462
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.193621896638
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.456274355556
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.789581126527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.519303349461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.273447867378
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 952

 Acceptance ratio         (%)  =  50.0758
 Diffusion constant  (Bohr^2)  = 2.5621E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.032824248795
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.366011428628
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.574885751736
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.783760074844
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.854599083553
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.169828144705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.387124177692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.362696949434
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 953

 Acceptance ratio         (%)  =  50.0381
 Diffusion constant  (Bohr^2)  = 2.6102E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.442585934593
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.899281021618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.032845657996
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.166410294373
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.797630362340
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.151881462119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.183973128420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.234461303960
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 954

 Acceptance ratio         (%)  =  49.8628
 Diffusion constant  (Bohr^2)  = 2.8288E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.735992687002
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.140518727978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.460978351839
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.781437975700
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.332274821109
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.149381362199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.310887566641
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.829231383333
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 955

 Acceptance ratio         (%)  =  50.1762
 Diffusion constant  (Bohr^2)  = 2.6572E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.537863352225
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.877801898008
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.844952478691
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.812103059373
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.871428656363
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.050663854019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.729242867289
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.807150356907
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 956

 Acceptance ratio         (%)  =  49.9581
 Diffusion constant  (Bohr^2)  = 2.6926E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.261750293319
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.081031106617
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.568516121205
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.056001135793
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.798544806066
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.138540839929
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.774693046784
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.837607400789
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 957

 Acceptance ratio         (%)  =  50.1274
 Diffusion constant  (Bohr^2)  = 2.8765E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.326280225591
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.952592150170
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.096915362936
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.241238575702
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.734635781891
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.188561058147
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.508000511904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.584803671866
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 958

 Acceptance ratio         (%)  =  49.9502
 Diffusion constant  (Bohr^2)  = 2.5948E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.971101434043
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.018446263404
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.552879230341
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.087312197279
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.445311103576
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.059502334881
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.110190450540
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.605377012083
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 959

 Acceptance ratio         (%)  =  50.0265
 Diffusion constant  (Bohr^2)  = 2.6030E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.950061070818
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.075791545495
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.181436366749
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.287081188002
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.481616022443
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.908757116534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.694561105467
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.304187966490
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 960

 Acceptance ratio         (%)  =  50.1749
 Diffusion constant  (Bohr^2)  = 2.6542E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.866844007324
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.283267724756
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.642137987736
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.001008250716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.605875138209
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.680712086433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.416424719814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.129837495171
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 961

 Acceptance ratio         (%)  =  50.0632
 Diffusion constant  (Bohr^2)  = 2.4928E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.256405128408
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.690628200161
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.248751852891
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.806875505621
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.402796734699
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.183959690754
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.251135880579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.664379455127
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 962

 Acceptance ratio         (%)  =  49.9740
 Diffusion constant  (Bohr^2)  = 2.7735E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.552998803497
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.198407078800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.515306129845
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.832205180890
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.207169288426
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.463416885252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.907645972126
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.237059798448
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 963

 Acceptance ratio         (%)  =  49.8717
 Diffusion constant  (Bohr^2)  = 2.4604E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.426694071889
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          43.067483128963
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.297271832173
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.527060535383
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.949940606982
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.509927857072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.891043755870
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.431175291816
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 964

 Acceptance ratio         (%)  =  49.7545
 Diffusion constant  (Bohr^2)  = 2.6649E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.610871537968
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.478272400786
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.157541033547
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.836809666308
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.544907344883
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.413390164231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.721543806483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.763246297369
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 965

 Acceptance ratio         (%)  =  49.9195
 Diffusion constant  (Bohr^2)  = 2.6760E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.370676811142
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.310790309858
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.184201721047
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.057613132237
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.137230527129
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.428779865151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.907255104228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.341244711948
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 966

 Acceptance ratio         (%)  =  49.8219
 Diffusion constant  (Bohr^2)  = 2.7035E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.645302211154
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.322911048796
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.160350636318
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.997790223840
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.423976666079
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.609155743111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.994550914829
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.961418505639
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 967

 Acceptance ratio         (%)  =  49.8228
 Diffusion constant  (Bohr^2)  = 2.6984E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.263934604521
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.241059494234
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.106963249526
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.972867004818
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -58.960757504884
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.966900354744
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.522608886019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.594951026392
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 968

 Acceptance ratio         (%)  =  50.1028
 Diffusion constant  (Bohr^2)  = 2.8497E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.032625327107
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.086461423876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.355678316479
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.624895209082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.574850157113
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.049534012136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.046441672372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.422057503124
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 969

 Acceptance ratio         (%)  =  49.9484
 Diffusion constant  (Bohr^2)  = 2.4978E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.982560514040
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.948429951896
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.966081136003
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.983732320110
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.386753872066
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.065228084104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.756771043150
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.304789086980
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 970

 Acceptance ratio         (%)  =  50.0521
 Diffusion constant  (Bohr^2)  = 2.4689E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.922229119271
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.671399852185
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.057290133281
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.443180414378
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.049392377585
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.995464315757
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.268774624041
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.223917930700
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 971

 Acceptance ratio         (%)  =  50.0070
 Diffusion constant  (Bohr^2)  = 2.7917E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.710905424480
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.306324373126
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.079094126964
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.851863880801
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.472993203736
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.516653854584
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.480055250708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.490408192388
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 972

 Acceptance ratio         (%)  =  50.1460
 Diffusion constant  (Bohr^2)  = 2.6592E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.562863774077
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.933619763619
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.155263113563
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.376906463507
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.952246943825
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.835083371513
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.367259030188
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.579928714850
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1300


 =========================================================================
 In block : 973

 Acceptance ratio         (%)  =  50.1032
 Diffusion constant  (Bohr^2)  = 2.4911E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.946543881546
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.583507911805
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.859571978364
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.135636044923
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.985815199479
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.958252357276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.878350854684
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.934283297928
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 974

 Acceptance ratio         (%)  =  49.9354
 Diffusion constant  (Bohr^2)  = 2.5945E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.969530028565
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.969056741953
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          43.653598123078
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          45.338139504203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.394350176648
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.841910764502
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.134352669204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.898091728055
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 975

 Acceptance ratio         (%)  =  50.1330
 Diffusion constant  (Bohr^2)  = 2.6690E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.014958643389
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.496889800424
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.504901615615
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.512913430806
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.967611849943
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.866508913431
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.541811982916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.707691219542
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 976

 Acceptance ratio         (%)  =  50.2618
 Diffusion constant  (Bohr^2)  = 2.6225E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.456292741415
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          40.655971169020
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.089546316418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.523121463815
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.568027316564
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.656121188993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.815811806474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.591663300917
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 977

 Acceptance ratio         (%)  =  50.1079
 Diffusion constant  (Bohr^2)  = 2.4326E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.838313793824
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.695376824357
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.937826187112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.180275549866
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.989454024311
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.227666466571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.369532003871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.152411512989
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 978

 Acceptance ratio         (%)  =  49.7470
 Diffusion constant  (Bohr^2)  = 2.4397E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.553570899045
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.095072350958
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.235386767682
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.375701184405
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.104406656133
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.268381855272
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.695786566966
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.322998055561
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 979

 Acceptance ratio         (%)  =  49.8800
 Diffusion constant  (Bohr^2)  = 2.6526E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.231623863773
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.698358068283
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.913795535365
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.129233002448
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.385745338185
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.072620416809
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.848701794913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.390336039919
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 980

 Acceptance ratio         (%)  =  50.0130
 Diffusion constant  (Bohr^2)  = 2.7139E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.995845293945
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.546575537472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.978526077054
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          37.410476616635
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.998184237547
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.192905384826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.361672950650
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.170583328278
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 981

 Acceptance ratio         (%)  =  50.0149
 Diffusion constant  (Bohr^2)  = 2.6309E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.729591194884
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.070614391146
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.733247187366
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.395879983586
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -61.255968992160
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.802426772345
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.972839616630
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.914443852125
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 982

 Acceptance ratio         (%)  =  49.9335
 Diffusion constant  (Bohr^2)  = 2.6274E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.923801941593
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.982831507635
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.919339192364
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.855846877094
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.362396855357
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.213934182986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.405363678684
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.829032640341
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 983

 Acceptance ratio         (%)  =  50.1762
 Diffusion constant  (Bohr^2)  = 2.6663E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.594409020865
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.180009132837
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.947556458567
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.715103784297
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.230181559831
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.159940587012
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.011543625429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.621421478586
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 984

 Acceptance ratio         (%)  =  50.0344
 Diffusion constant  (Bohr^2)  = 2.6790E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.018419009596
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.174718062665
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.173799321834
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          49.172880581004
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.648900478390
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.656467993335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.214862803727
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.909494332002
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 985

 Acceptance ratio         (%)  =  49.9195
 Diffusion constant  (Bohr^2)  = 2.5116E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.975171559901
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.425669165737
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.762643419018
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.099617672298
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.856604131768
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.282860796318
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.620607251259
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.481142323174
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 986

 Acceptance ratio         (%)  =  50.1372
 Diffusion constant  (Bohr^2)  = 2.5253E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.905445296478
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.489195077246
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.894360702646
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.299526328047
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.850403779853
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.226652215595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.544344988896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.467288993449
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 987

 Acceptance ratio         (%)  =  50.0107
 Diffusion constant  (Bohr^2)  = 2.2016E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.659036399304
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.399636274719
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.436644866107
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.473653457494
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.514436080153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.821432479501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.803066869647
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.467198309993
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 988

 Acceptance ratio         (%)  =  50.2479
 Diffusion constant  (Bohr^2)  = 2.6613E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.303895970791
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.922796747651
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          45.888312580464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          49.853828413278
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.682456124571
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.959951474914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.569803192137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.927395592651
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 989

 Acceptance ratio         (%)  =  49.9568
 Diffusion constant  (Bohr^2)  = 2.7673E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.316982921008
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.382341274724
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          44.985309222750
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          47.588277170776
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.155087601862
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.285595645985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.737593381302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.296910133456
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 990

 Acceptance ratio         (%)  =  49.8884
 Diffusion constant  (Bohr^2)  = 2.8348E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.706310227040
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.398655903298
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.306549757817
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          42.214443612336
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.560729536467
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.504435994719
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.434300461440
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.369134930254
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 991

 Acceptance ratio         (%)  =  49.7289
 Diffusion constant  (Bohr^2)  = 2.5492E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.764613515747
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.587503502486
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.857884832101
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.128266161716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.807880424362
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.525076618648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.908996967480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.576039924470
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 992

 Acceptance ratio         (%)  =  49.8884
 Diffusion constant  (Bohr^2)  = 2.9751E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.700111879524
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.909536760669
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.973371036292
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          44.037205311915
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.065412046322
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.130077384196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.591134756640
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.395645326121
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 993

 Acceptance ratio         (%)  =  50.0088
 Diffusion constant  (Bohr^2)  = 2.5489E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.553480079937
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.358028741624
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          39.907504590741
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.456980439858
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.367272227690
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.075548711038
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.062769193990
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.619948255262
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 994

 Acceptance ratio         (%)  =  50.0270
 Diffusion constant  (Bohr^2)  = 2.4806E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.739974471525
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.077371723653
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.330634074990
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.583896426327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.273109601308
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.046097036761
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.336672950449
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.017466312380
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 995

 Acceptance ratio         (%)  =  49.8344
 Diffusion constant  (Bohr^2)  = 2.5749E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -62.212325114951
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.092305590336
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.043120361696
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          39.993935133056
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.760394111416
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.022140064056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.770261967692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.987727792220
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 996

 Acceptance ratio         (%)  =  49.9972
 Diffusion constant  (Bohr^2)  = 2.6802E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.835632075990
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.411402035618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.517407653008
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          43.623413270398
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.702797517737
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.188115768565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -71.834276325765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.943363039463
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 997

 Acceptance ratio         (%)  =  49.7912
 Diffusion constant  (Bohr^2)  = 2.5728E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.847318728138
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.421185542622
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          42.055488365560
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.689791188498
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.724267676889
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.544506830466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.495544105878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.226769598524
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 998

 Acceptance ratio         (%)  =  49.6652
 Diffusion constant  (Bohr^2)  = 2.4895E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.910228361517
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.146257325281
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.745845978203
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          41.345434631125
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.512249092927
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.113777677062
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -72.502839964533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.876813194545
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200


 =========================================================================
 In block : 999

 Acceptance ratio         (%)  =  49.7173
 Diffusion constant  (Bohr^2)  = 2.7350E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.949051537343
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          42.480028146037
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          41.528705778677
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          40.577383411318
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -60.884843089509
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           7.356247908092
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -73.035667231470
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.794576233869
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1100


 =========================================================================
 In block : 1000

 Acceptance ratio         (%)  =  49.8293
 Diffusion constant  (Bohr^2)  = 2.7719E-03
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         -61.617433225408
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =          41.668619564522
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =          40.071713206136
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =          38.474806847751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -59.741816196060
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =           6.618316199019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -70.917706025938
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           4.557573630859
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.1200

 =========================================================================

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 0.000000000000

 =========================================================================

 Reblocked VMC energy:      -62.087003136444 +/-        0.011315534317

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 1
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 128
 Number of configurations per node                     : 1
 Total number of configurations                        : 128

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             89
 Number of configurations       :              1
 -----------------------------------------------
 Electron positions             :       2.62 KiB
 Other energy buffers           :         8.00 B
 Local energies                 :       90.0 KiB
 NL2SOL work array (real)       :        197 KiB
 NL2SOL work array (int)        :          596 B
 -----------------------------------------------
 Total memory required          :        290 KiB
 -----------------------------------------------


 Sample calculated initial energies on master node
 -------------------------------------------------
 Config      Energy (au per prim cell; calc/read)
 1           -282.00462634376      -229.00185729832

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  6.01000671E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00 JX  4.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     4.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00 Jf  3.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     3.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   4.000323E+02
 Unreweighted mean energy (a.u./unit cell)  :  -7.054878E+01

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  1.35103373E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09    -1.49062262E-02
    -2.15630390E-03     1.96346936E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  4.00000000E+00    -8.04185141E-02     8.25207678E-02
    -2.00006105E-02    -3.87186481E-03     2.77519869E-04     2.56099030E-04
     3.80584074E-05    -1.31829217E-05    -5.27540650E-02    -3.56839501E-02
     2.23332637E-02     1.81727697E-03    -1.47221385E-03    -5.70161788E-04
    -5.34276535E-05     4.95531244E-05     4.00000000E+00    -2.23582513E-02
    -1.20660732E-01     1.05729247E-01    -2.23069283E-02    -5.36792833E-04
     4.37955229E-04    -5.13641340E-05     1.76165551E-05    -2.20587389E-02
    -7.74541630E-02     9.82128121E-02    -2.75576265E-02    -2.00529951E-03
     1.12867028E-03     2.00285820E-04    -6.34601104E-05 Jf  3.00000000E+00
     1.99400780E-01    -8.45152517E-02     1.18903001E-01    -2.26163940E-01
     1.04613076E-02     9.33286694E-02    -1.67072435E-03    -1.12418369E-02
    -4.79867933E-02    -2.35743449E-02    -6.25095414E-02    -1.39544151E-01
     2.04054071E-02     5.60392876E-03     9.54261647E-04     4.80772169E-04
     3.00000000E+00     5.33984105E-03    -4.35792105E-04     9.18213772E-03
     2.32375939E-03    -2.05151863E-03    -4.07539821E-03     4.94608736E-04
    -6.95370793E-05    -8.66379664E-04    -5.88339245E-03    -2.87429320E-03
    -3.80241724E-03     2.23457915E-03     1.33909522E-04     7.65744287E-05
    -1.05243971E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.000323E+02 ->   3.350561E+02
 Unreweighted mean energy (a.u./unit cell)  :  -7.054878E+01 ->  -7.563986E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 3
 NL2SOL iteration     : 2

 Current parameters:
 Ju  1.34777040E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     5.68230765E-02
    -8.04457587E+01     9.36045260E+00     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  4.29007077E+00     1.06492624E-01     1.26900217E+00
    -3.19273498E+00     3.50023128E+00    -2.04012665E+00     6.54932244E-01
    -1.09077416E-01     7.34364882E-03    -1.18536254E-01     3.45348469E+00
    -6.84786004E+00     5.52495393E+00    -2.25160721E+00     4.77288499E-01
    -4.78068238E-02     1.57697271E-03     4.00885031E+00     5.58226395E-02
     7.41493114E-03    -8.53469656E-01     1.68133763E+00    -1.45478136E+00
     6.29671800E-01    -1.31887724E-01     1.06303757E-02    -8.35222723E-04
     7.59010633E-02    -8.42424054E-01     1.55552808E+00    -1.29596719E+00
     5.44375387E-01    -1.11512551E-01     8.84715545E-03 Jf  2.94541548E+00
     2.23923127E-01     4.46329799E-02     1.43786338E-01    -7.53600943E-02
    -3.35353044E-02     1.46928017E-01    -1.11006964E-02    -6.12062042E-03
    -1.38703267E-01    -3.15171244E-01     9.00734353E-02    -2.38219739E-02
     4.25539586E-02    -1.81961088E-01     2.74627872E-02    -9.24119793E-03
     1.72433360E-01     4.39894081E-03     3.05715492E-03     1.07679142E-02
     1.32253151E-02    -4.62431273E-03    -6.56186718E-03     5.56201184E-04
     1.69612732E-03    -1.95921077E-03     3.43349818E-03    -1.70515094E-02
    -9.88818121E-03     1.12031936E-02     1.33480282E-02    -3.66923812E-03
     1.90845142E-03

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.350561E+02 ->   5.017646E+02
 Unreweighted mean energy (a.u./unit cell)  :  -7.563986E+01 ->  -7.999388E+01


 Writing parameters to correlation.out.1.

 Current parameters:
 Ju  1.33611538E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09    -1.23816451E-01
    -2.62331353E-02     3.67130579E-02     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  4.29453621E+00     1.24003294E-01     9.86024215E-01
    -2.53921242E+00     2.82795337E+00    -1.66864459E+00     5.40796465E-01
    -9.07193400E-02     6.13894532E-03    -2.33405797E-02     2.60062997E+00
    -5.23348234E+00     4.08967781E+00    -1.54254132E+00     2.77716076E-01
    -1.78522641E-02    -2.84078338E-04     4.01096003E+00     5.26902944E-02
     2.69072921E-03    -8.32202545E-01     1.65416905E+00    -1.43788985E+00
     6.24140349E-01    -1.30968823E-01     1.05688639E-02     1.25618625E-05
     7.78824355E-02    -8.41706533E-01     1.55623208E+00    -1.29843821E+00
     5.45737534E-01    -1.11781250E-01     8.86390656E-03 Jf  2.95537333E+00
     2.16377892E-01     3.73567193E-02     1.44784047E-01    -7.27987663E-02
    -3.27717906E-02     1.39345100E-01    -1.01732288E-02    -6.22873442E-03
    -1.40333876E-01    -3.19228572E-01     9.32201169E-02    -2.28853515E-02
     4.30528565E-02    -1.84499216E-01     2.77900625E-02    -9.42784134E-03
     1.93594269E-01     4.43021209E-03     3.70412316E-03     1.00287529E-02
     1.27798838E-02    -4.38420425E-03    -5.93128975E-03     4.01218131E-04
     1.79324263E-03    -1.94957949E-03     3.79720625E-03    -1.74689916E-02
    -9.68074126E-03     1.10464714E-02     1.33217769E-02    -3.65558720E-03
     1.94129706E-03

 Rejected step:
 Variance  :   5.017646E+02 ->   4.977650E+02
 Energy    :  -7.999388E+01 ->  -7.989743E+01

 Current parameters:
 Ju  1.28278236E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     9.25178138E-02
    -2.88681891E-03     6.40911021E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  4.19419994E+00     1.86830430E-01    -1.47192338E-01
     2.30734372E-01    -1.12824498E-01    -2.66691544E-02     3.79602932E-02
    -1.07661989E-02     9.76233679E-04     2.80281787E-01     2.73404785E-01
    -1.35117574E+00     1.08682296E+00    -2.65158282E-01    -2.92018764E-02
     2.11135379E-02    -2.31218648E-03     3.98517954E+00     2.27966461E-02
    -1.26695548E-01    -3.66869732E-01     9.84987085E-01    -9.46714214E-01
     4.33865236E-01    -9.39978577E-02     7.73248887E-03    -1.49199285E-02
    -8.38912706E-04    -5.64130273E-01     1.15166165E+00    -9.96035622E-01
     4.26824138E-01    -8.84214770E-02     7.05630956E-03 Jf  2.97494378E+00
     1.96005758E-01     3.79408270E-02     1.41793450E-01    -3.36543465E-02
    -3.79538005E-02     1.16808475E-01    -7.97589578E-03    -5.76842656E-03
    -1.53749943E-01    -2.47918673E-01     5.29953086E-02     1.35584777E-03
     3.62214124E-02    -1.65714404E-01     2.27052919E-02    -5.56936939E-03
     1.53132531E-01     4.61229861E-03     6.18702277E-03     8.80736876E-03
     1.10461710E-02    -3.06769470E-03    -3.51788398E-03    -3.12441640E-04
     2.27787158E-03    -1.80752952E-03     1.67938162E-03    -1.73115071E-02
    -8.71284276E-03     1.07916059E-02     1.17837238E-02    -3.39630354E-03
     1.68539450E-03

 Rejected step:
 Variance  :   5.017646E+02 ->   4.156787E+02
 Energy    :  -7.999388E+01 ->  -7.759011E+01

 Current parameters:
 Ju  1.20868268E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     4.64728056E-01
    -2.33872328E-03     3.15722290E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  4.02049494E+00     1.55491417E-01     7.45792030E-02
     2.91655377E-03    -8.85806133E-02     3.12862629E-02     8.60198651E-03
    -5.35503943E-03     6.28139533E-04     4.24095047E-01    -7.32492544E-01
     4.42879113E-02     3.11718306E-01    -1.09932878E-01    -1.10145127E-02
     9.52402313E-03    -1.07609417E-03     3.93472969E+00    -1.30419626E-03
    -2.73263134E-01     1.83931892E-01     1.71717630E-01    -3.34919206E-01
     1.91205479E-01    -4.58627788E-02     3.97605990E-03    -3.60985482E-02
    -1.36365519E-01    -7.27305342E-02     4.19396597E-01    -4.38481973E-01
     2.04220236E-01    -4.42130343E-02     3.61176607E-03 Jf  2.97666740E+00
     2.11936450E-01     1.34397296E-01     1.01388432E-01     4.44897382E-02
    -6.64768305E-02     1.33140940E-01    -1.00451362E-02    -4.11534466E-03
    -1.54440328E-01    -1.11243717E-01    -1.83333071E-02     1.70984166E-02
     2.81375327E-02    -1.04708952E-01     1.00441380E-02     1.91452766E-03
     6.30204271E-02     5.00648406E-03     7.95667030E-03     8.56735201E-03
     9.41820759E-03    -1.56605234E-03    -1.23785702E-03    -1.01674941E-03
     2.66588140E-03    -1.81403985E-03    -2.52160447E-03    -1.62163568E-02
    -7.35981221E-03     1.02349283E-02     8.89378983E-03    -2.77650936E-03
     1.10908545E-03

 Rejected step:
 Variance  :   5.017646E+02 ->   3.726210E+02
 Energy    :  -7.999388E+01 ->  -7.486320E+01

 Current parameters:
 Ju  1.17922262E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     6.16045906E-01
    -2.22331820E-03     2.45252274E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.94165390E+00     1.38453286E-01     2.06548173E-01
    -1.67309493E-01    -1.72162024E-02     2.95940490E-02     2.23157292E-03
    -3.76599095E-03     5.11672331E-04     4.62269653E-01    -1.02292346E+00
     4.63556129E-01     7.24185986E-02    -6.32126383E-02    -3.21848058E-03
     5.16450147E-03    -6.10419880E-04     3.91291088E+00    -1.08538120E-02
    -3.27658252E-01     3.97838909E-01    -1.51740001E-01    -8.66181583E-02
     9.10316646E-02    -2.57192734E-02     2.38732795E-03    -4.44087535E-02
    -2.01876299E-01     1.62540657E-01     7.04356181E-02    -1.72923588E-01
     9.79233987E-02    -2.30166923E-02     1.95284989E-03 Jf  2.97792790E+00
     2.18289430E-01     1.71794149E-01     8.47320090E-02     7.51630795E-02
    -7.78780853E-02     1.38810886E-01    -1.06230903E-02    -3.61544728E-03
    -1.53673966E-01    -5.27753615E-02    -4.76737899E-02     2.28279910E-02
     2.50202976E-02    -7.72213072E-02     4.40559220E-03     5.15703265E-03
     3.03474490E-02     5.16398950E-03     8.63976470E-03     8.64476860E-03
     8.76512474E-03    -9.33930776E-04    -3.32486839E-04    -1.30273460E-03
     2.81088615E-03    -1.83929087E-03    -4.66313464E-03    -1.56637414E-02
    -6.69482790E-03     9.90334506E-03     7.37184926E-03    -2.43041110E-03
     8.03113909E-04

 Rejected step:
 Variance  :   5.017646E+02 ->   3.637538E+02
 Energy    :  -7.999388E+01 ->  -7.405593E+01

 Current parameters:
 Ju  1.16588635E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     6.83128839E-01
    -2.17179162E-03     2.10722383E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.88444375E+00     1.30250902E-01     2.78009838E-01
    -2.76629453E-01     4.04542496E-02     2.24314472E-02    -1.37050082E-03
    -2.48508373E-03     3.92806315E-04     4.53860930E-01    -1.05311235E+00
     5.74790566E-01    -2.50614532E-02    -3.65657454E-02    -1.08925522E-04
     2.60957041E-03    -3.03029941E-04     3.90479515E+00    -1.27417828E-02
    -3.41129224E-01     4.74283328E-01    -2.91160714E-01     3.80751499E-02
     3.44029835E-02    -1.32729822E-02     1.33806344E-03    -4.67026438E-02
    -2.38290577E-01     2.89980403E-01    -1.20736777E-01    -2.16849303E-02
     3.45365656E-02    -9.82238005E-03     8.81012639E-04 Jf  2.97424534E+00
     2.16192518E-01     1.65882456E-01     8.55865269E-02     8.18781512E-02
    -8.02658819E-02     1.29989793E-01    -8.82006346E-03    -4.43341307E-03
    -1.51273876E-01    -1.83603164E-02    -6.45348673E-02     2.43045790E-02
     2.28000456E-02    -6.01506537E-02     1.17382416E-03     6.91484246E-03
     1.19533496E-02     5.10914572E-03     8.00795938E-03     9.57464063E-03
     8.70461879E-03    -7.14924757E-04    -6.00265251E-04    -1.28541274E-03
     2.76132354E-03    -2.00516795E-03    -6.90740455E-03    -1.49782585E-02
    -5.90395809E-03     9.34517377E-03     5.48485542E-03    -1.95839843E-03
     4.31797996E-04

 Rejected step:
 Variance  :   5.017646E+02 ->   3.415930E+02
 Energy    :  -7.999388E+01 ->  -7.309679E+01

 Current parameters:
 Ju  1.17274086E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     5.84598474E-01
    -2.15711359E-03     1.99074541E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.84091962E+00     1.47650330E-01     1.92603082E-01
    -2.24346711E-01     4.70909050E-02     1.35727304E-02    -1.93039858E-03
    -1.40581675E-03     2.38597270E-04     3.83880914E-01    -7.87769328E-01
     3.84337098E-01    -1.24008711E-02    -1.73897849E-02    -1.04211712E-03
     7.87514375E-04    -1.29800363E-05     3.91785429E+00    -1.84974120E-03
    -2.98803767E-01     3.78176610E-01    -2.23302505E-01     4.28501316E-02
     1.22179509E-02    -5.41025642E-03     4.99087170E-04    -3.86097229E-02
    -2.40734583E-01     2.90822217E-01    -1.35463773E-01     1.19142053E-02
     1.08580637E-02    -3.17168781E-03     2.26457374E-04 Jf  2.94923878E+00
     1.91876577E-01     5.28993273E-02     1.30865425E-01     4.56746062E-02
    -6.48523630E-02     7.70520412E-02     3.31434738E-04    -8.97878000E-03
    -1.48996287E-01    -8.24182954E-03    -7.23591736E-02     2.25866842E-02
     1.98772766E-02    -5.75911431E-02     1.23676830E-03     6.93295078E-03
     1.15230865E-03     4.59858838E-03     4.59694037E-03     1.25969796E-02
     9.57546012E-03    -9.95992587E-04    -3.00077959E-03    -7.62088852E-04
     2.35445204E-03    -2.50055006E-03    -1.03179538E-02    -1.36692040E-02
    -4.43199445E-03     8.07372731E-03     2.04403182E-03    -1.02732459E-03
    -2.46595133E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.017646E+02 ->   3.027626E+02
 Unreweighted mean energy (a.u./unit cell)  :  -7.999388E+01 ->  -7.131086E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 10
 NL2SOL iteration     : 3

 Current parameters:
 Ju  1.30667960E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09    -5.44542615E-02
    -2.15177680E-03     1.96977434E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.52020028E+00     1.24239306E-01     4.63008803E-01
    -3.24868739E-01     3.04193485E-02     1.02826917E-02     1.32155737E-03
    -2.45543350E-04    -1.16768722E-04     1.54215634E-01    -4.17408586E-01
     2.46774178E-01     3.94116590E-03    -1.55357972E-02    -1.64158662E-03
     6.93097591E-04    -2.04129591E-09     4.20711836E+00     3.33021864E-02
    -2.36169977E-01     3.85245253E-01    -2.38540907E-01     4.36586510E-02
     1.39191101E-02    -6.32757766E-03     6.08680250E-04     8.74620555E-02
    -2.44635340E-01     3.94186593E-01    -2.36147173E-01     3.23582999E-02
     1.72855294E-02    -6.49051947E-03     6.24071488E-04 Jf  2.97685816E+00
     1.95854428E-01    -4.68612663E-01     2.91903224E-01    -8.35658150E-01
     2.48227029E-01     2.64857372E-01    -4.48626752E-02     3.22737022E-03
     2.20549646E-01     8.88254748E-02     1.11971660E-02    -3.69392910E-01
     1.11605871E-01     3.98803526E-01    -6.86977840E-02     2.43099188E-02
     1.15230865E-03     4.59858838E-03     4.59694037E-03     1.25969796E-02
     9.57546012E-03    -9.95992587E-04    -3.00077959E-03    -7.62088852E-04
     2.35445204E-03    -2.50055006E-03    -1.03179538E-02    -1.36692040E-02
    -4.43199445E-03     8.07372731E-03     2.04403182E-03    -1.02732459E-03
    -2.46595133E-04

 Rejected step:
 Variance  :   3.027626E+02 ->   8.522420E+02
 Energy    :  -7.131086E+01 ->  -7.317235E+01

 Current parameters:
 Ju  1.22171545E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     4.63430782E-01
    -2.15765071E-03     1.99057940E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.28884697E+00     7.98610920E-02     4.40245179E-01
    -3.04941564E-01     3.34229846E-02     1.58556480E-02    -4.30527150E-04
    -1.17751683E-03     1.30654310E-04     2.26550990E-01    -5.66935325E-01
     3.54213245E-01    -1.94028283E-02    -1.74012636E-02    -7.71952097E-04
     8.24640313E-04    -4.11985560E-05     4.36056439E+00     3.88588458E-02
    -1.93081096E-01     3.62632004E-01    -2.31233510E-01     4.23814718E-02
     1.23029112E-02    -5.44561147E-03     4.88395433E-04     1.07920207E-01
    -2.05081810E-01     2.91767195E-01    -1.50672010E-01     1.15569111E-02
     1.13831649E-02    -3.13985371E-03     2.29292715E-04 Jf  2.85189688E+00
     1.87332344E-01     1.81498539E-03     1.06101375E-01    -8.17135897E-02
    -2.28014082E-02     9.56815215E-02    -7.24437789E-03    -3.83017555E-03
    -4.68851428E-02    -4.18633048E-02    -2.46832767E-02    -4.22805928E-02
     2.62297787E-02     6.66158761E-03    -3.86114294E-03     6.27227254E-03
     1.15230865E-03     4.59858838E-03     4.59694037E-03     1.25969796E-02
     9.57546012E-03    -9.95992587E-04    -3.00077959E-03    -7.62088852E-04
     2.35445204E-03    -2.50055006E-03    -1.03179538E-02    -1.36692040E-02
    -4.43199445E-03     8.07372731E-03     2.04403182E-03    -1.02732459E-03
    -2.46595133E-04

 Rejected step:
 Variance  :   3.027626E+02 ->   4.693347E+02
 Energy    :  -7.131086E+01 ->  -7.268551E+01

 Current parameters:
 Ju  1.19996545E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     5.63837931E-01
    -2.15721240E-03     1.99072560E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.21942512E+00     1.46822104E-01     2.61307916E-01
    -2.39354370E-01     4.39493819E-02     1.38244336E-02    -1.67488507E-03
    -1.35465172E-03     2.27661371E-04     3.14126014E-01    -6.84523456E-01
     3.81385619E-01    -1.47933951E-02    -1.78122514E-02    -1.10272917E-03
     7.69846674E-04    -2.25960651E-05     4.20046193E+00     2.97696515E-02
    -2.09201891E-01     3.65759220E-01    -2.29827029E-01     4.19730876E-02
     1.22061525E-02    -5.40070430E-03     4.96181000E-04     9.25614694E-02
    -2.09840888E-01     2.86461151E-01    -1.43007372E-01     1.07370072E-02
     1.09448560E-02    -3.09864597E-03     2.48972760E-04 Jf  2.80942844E+00
     1.93023569E-01     4.14137038E-02     1.23106894E-01     2.31678754E-02
    -6.00563601E-02     7.38803371E-02    -9.57568466E-04    -7.25065111E-03
    -1.19538270E-01    -1.71616065E-02    -6.98293750E-02     1.29458718E-02
     1.90939763E-02    -4.39375007E-02     8.30763707E-04     8.10648683E-03
     1.15230865E-03     4.59858838E-03     4.59694037E-03     1.25969796E-02
     9.57546012E-03    -9.95992587E-04    -3.00077959E-03    -7.62088852E-04
     2.35445204E-03    -2.50055006E-03    -1.03179538E-02    -1.36692040E-02
    -4.43199445E-03     8.07372731E-03     2.04403182E-03    -1.02732459E-03
    -2.46595133E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.027626E+02 ->   2.783369E+02
 Unreweighted mean energy (a.u./unit cell)  :  -7.131086E+01 ->  -6.634564E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 13
 NL2SOL iteration     : 4

 Current parameters:
 Ju  1.18836062E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     5.38202830E-01
    -2.15741048E-03     1.99072560E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.35348419E+00     2.63498825E-01     2.86858019E-01
    -2.54298031E-01     3.91790436E-02     1.29144093E-02    -1.79335648E-03
    -1.36191327E-03     2.28773300E-04     3.49198293E-01    -6.64505677E-01
     3.65118206E-01    -1.90648616E-02    -1.83329882E-02    -1.03327176E-03
     8.40329731E-04     6.97158499E-06     4.22435616E+00     5.09688576E-02
    -2.22800605E-01     3.73244031E-01    -2.29326332E-01     4.14748370E-02
     1.20846149E-02    -5.37209966E-03     5.32380834E-04     6.18762512E-02
    -2.01383277E-01     2.81904723E-01    -1.43537400E-01     1.16229134E-02
     1.11730705E-02    -3.10727595E-03     2.22821534E-04 Jf  2.90596218E+00
     1.65270925E-01     6.23081795E-02    -1.53964312E-02    -1.55593436E-01
    -3.45988462E-02     1.10907944E-01     1.57152016E-03    -1.01448180E-02
    -1.04665811E-01    -2.68735560E-02    -9.74288565E-02    -1.67862870E-02
     2.74306842E-02    -2.43156235E-02     4.17984792E-04     6.99588405E-03
     1.15230865E-03     4.59858838E-03     4.59694037E-03     1.25969796E-02
     9.57546012E-03    -9.95992587E-04    -3.00077959E-03    -7.62088852E-04
     2.35445204E-03    -2.50055006E-03    -1.03179538E-02    -1.36692040E-02
    -4.43199445E-03     8.07372731E-03     2.04403182E-03    -1.02732459E-03
    -2.46595133E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.783369E+02 ->   2.149779E+02
 Unreweighted mean energy (a.u./unit cell)  :  -6.634564E+01 ->  -6.773656E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 14
 NL2SOL iteration     : 5

 Current parameters:
 Ju  1.16371545E-01    -1.24121977E-02     6.39624014E-03    -2.61162572E-04
    -1.89321613E-04    -3.03039018E-05    -1.14131316E-06     5.92282182E-07
     1.71502352E-07     2.06184002E-08    -3.82704536E-09     5.38142975E-01
    -2.15742897E-03     1.99070701E-04     3.71002956E-05    -3.83141132E-06
    -4.84264074E-07     3.24608573E-07     8.48978773E-08    -8.74655394E-09
    -1.80324946E-09 JX  3.36918804E+00     3.85513705E-01     3.07418153E-01
    -2.53779062E-01     3.74564992E-02     1.17735064E-02    -2.21411160E-03
    -1.49861488E-03     1.86620967E-04     4.45915771E-01    -6.34129990E-01
     3.70609487E-01    -1.82648983E-02    -1.83064472E-02    -1.08110575E-03
     8.19987164E-04     7.06471566E-07     4.18850154E+00     3.28372882E-02
    -2.16051147E-01     3.74145635E-01    -2.29457211E-01     4.13948801E-02
     1.20562670E-02    -5.38088603E-03     5.29835092E-04     4.34483490E-02
    -1.97623571E-01     2.84101137E-01    -1.43047213E-01     1.17062952E-02
     1.11864498E-02    -3.10509198E-03     2.23197441E-04 Jf  2.90618512E+00
     1.63621875E-01     6.28674518E-02    -1.18963552E-02    -1.41493302E-01
    -3.41843158E-02     1.19220354E-01     1.99926092E-03    -9.30508306E-03
    -9.28466640E-02    -2.02813421E-02    -8.46578479E-02     5.01374420E-02
     3.08901927E-02    -2.52203537E-02     1.94313858E-03     9.43305276E-03
     1.25714461E+00    -3.00370525E-02    -1.31169254E-02     4.87665195E-03
     2.83678801E-02    -7.11613177E-03     2.05981967E-02    -9.85877123E-04
     2.26539521E-03    -2.81612405E-02    -2.53898627E-02    -2.15079409E-02
     4.39419770E-03     1.99478073E-03     1.98706169E-02    -1.49325091E-03
    -6.49062419E-04

 Rejected step:
 Variance  :   2.149779E+02 ->   4.870807E+02
 Energy    :  -6.773656E+01 ->  -8.568973E+01

 Current parameters:
 Ju  1.16015119E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     5.03459748E-01
    -2.15709837E-03     1.99072560E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.21584216E+00     2.39830429E-01     3.18834711E-01
    -2.38204214E-01     3.72854214E-02     1.04806777E-02    -2.22322349E-03
    -1.27310994E-03     3.23977871E-04     7.74569076E-02    -3.76554919E-01
     3.55530486E-01    -3.32739225E-02    -2.24217801E-02    -1.31355494E-03
     1.07095185E-03     1.35818302E-04     4.05316652E+00     2.66601995E-02
    -2.33437424E-01     3.75669934E-01    -2.27266105E-01     4.12972197E-02
     1.19093745E-02    -5.39984245E-03     5.45166121E-04     1.06858080E-01
    -1.90804699E-01     2.78503313E-01    -1.46583794E-01     1.20961942E-02
     1.13657983E-02    -3.09454965E-03     2.18492121E-04 Jf  2.90526661E+00
     2.01957455E-01     2.59155139E-02     1.12180506E-01    -7.28528799E-02
    -4.21383065E-02     1.28211242E-01    -3.45084884E-03    -1.15869800E-02
    -9.12173058E-02    -2.99091911E-02    -6.11496544E-02    -2.46622847E-02
     2.91980677E-02    -1.40361240E-02    -2.83628315E-04     4.21363240E-03
     1.15230865E-03     4.59858838E-03     4.59694037E-03     1.25969796E-02
     9.57546012E-03    -9.95992587E-04    -3.00077959E-03    -7.62088852E-04
     2.35445204E-03    -2.50055006E-03    -1.03179538E-02    -1.36692040E-02
    -4.43199445E-03     8.07372731E-03     2.04403182E-03    -1.02732459E-03
    -2.46595133E-04

 Rejected step:
 Variance  :   2.149779E+02 ->   2.400787E+02
 Energy    :  -6.773656E+01 ->  -6.805756E+01

 Current parameters:
 Ju  1.18518910E-01    -1.24121796E-02     6.39624941E-03    -2.61160562E-04
    -1.89321191E-04    -3.03038189E-05    -1.14129825E-06     5.92284634E-07
     1.71502722E-07     2.06184530E-08    -3.82703725E-09     5.27017438E-01
    -2.15744572E-03     1.99072560E-04     3.71006988E-05    -3.83133272E-06
    -4.84249524E-07     3.24611087E-07     8.48982792E-08    -8.74649396E-09
    -1.80324042E-09 JX  3.20417813E+00     2.27432794E-01     3.20110929E-01
    -2.51385969E-01     3.79330645E-02     1.24074345E-02    -1.78105160E-03
    -1.29765839E-03     2.62973193E-04     2.53093283E-01    -5.61809108E-01
     3.66855393E-01    -2.30941075E-02    -1.96891901E-02    -1.11164533E-03
     9.40544025E-04     6.22579862E-05     4.10115495E+00     3.60222542E-02
    -2.30884242E-01     3.75621785E-01    -2.28866691E-01     4.13977428E-02
     1.20385702E-02    -5.37963720E-03     5.34483277E-04     9.24452400E-02
    -1.96191774E-01     2.78973421E-01    -1.44175429E-01     1.18366713E-02
     1.12509931E-02    -3.09806324E-03     2.21564499E-04 Jf  2.90441546E+00
     1.47560486E-01     5.41729017E-02     3.96744095E-02    -9.65042140E-02
    -3.89627549E-02     1.02610065E-01    -2.83786450E-04    -1.04428621E-02
    -1.07264151E-01    -2.40584720E-02    -7.79274745E-02    -2.39204820E-02
     2.86345761E-02    -2.52914084E-02     2.80958617E-04     5.88749524E-03
     1.15230865E-03     4.59858838E-03     4.59694037E-03     1.25969796E-02
     9.57546012E-03    -9.95992587E-04    -3.00077959E-03    -7.62088852E-04
     2.35445204E-03    -2.50055006E-03    -1.03179538E-02    -1.36692040E-02
    -4.43199445E-03     8.07372731E-03     2.04403182E-03    -1.02732459E-03
    -2.46595133E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.149779E+02 ->   1.980104E+02
 Unreweighted mean energy (a.u./unit cell)  :  -6.773656E+01 ->  -6.671117E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 17
 NL2SOL iteration     : 6

 Current parameters:
 Ju  1.17916898E-01    -1.24121936E-02     6.39624320E-03    -2.61161915E-04
    -1.89321475E-04    -3.03038747E-05    -1.14130825E-06     5.92282999E-07
     1.71502477E-07     2.06184185E-08    -3.82704252E-09     5.26904664E-01
    -2.15745889E-03     1.99071317E-04     3.71004294E-05    -3.83138495E-06
    -4.84259126E-07     3.24609441E-07     8.48980187E-08    -8.74653237E-09
    -1.80324614E-09 JX  3.22099846E+00     2.80037585E-01     3.28728362E-01
    -2.51152359E-01     3.71522130E-02     1.18510909E-02    -2.06657178E-03
    -1.39757718E-03     2.32366862E-04     2.84457901E-01    -5.49291478E-01
     3.69267295E-01    -2.27153965E-02    -1.96730942E-02    -1.14299237E-03
     9.25738297E-04     5.76962324E-05     4.07375142E+00     3.04246087E-02
    -2.28976195E-01     3.76005095E-01    -2.28912386E-01     4.13582266E-02
     1.20224664E-02    -5.38514983E-03     5.32752360E-04     8.67947997E-02
    -1.94818214E-01     2.79745002E-01    -1.43974948E-01     1.18772153E-02
     1.12579549E-02    -3.09699416E-03     2.21713927E-04 Jf  2.90312810E+00
     1.47434358E-01     5.43820911E-02     4.06769117E-02    -9.25344088E-02
    -3.88504059E-02     1.04341134E-01    -1.88066468E-04    -1.02478627E-02
    -1.04168375E-01    -2.21158615E-02    -7.37719591E-02    -5.38188130E-03
     2.95710894E-02    -2.56782044E-02     6.99185314E-04     6.58705344E-03
     2.83332852E+00    -2.00409988E-02    -7.87355057E-03     1.00746936E-02
     1.59403930E-02    -5.29763568E-03     1.37555789E-02    -8.33798249E-04
     2.33126352E-03    -2.07569442E-02    -2.09241399E-02    -1.62308598E-02
    -1.41828287E-03     3.80136594E-03     1.46815593E-02    -1.17915906E-03
    -3.73473929E-04

 Rejected step:
 Variance  :   1.980104E+02 ->   2.759008E+05
 Energy    :  -6.671117E+01 ->  -1.170926E+03

 Current parameters:
 Ju  1.18465958E-01    -1.24121810E-02     6.39624878E-03    -2.61160698E-04
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     5.26953161E-01
    -2.15744728E-03     1.99072439E-04     3.71006716E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.20785242E+00     2.32405098E-01     3.20653159E-01
    -2.51508462E-01     3.77968254E-02     1.23315116E-02    -1.81614792E-03
    -1.30920805E-03     2.59576438E-04     2.56510164E-01    -5.60652815E-01
     3.67032281E-01    -2.30833936E-02    -1.96981358E-02    -1.11890408E-03
     9.38130967E-04     6.16138906E-05     4.09835554E+00     3.54303660E-02
    -2.30721653E-01     3.75648066E-01    -2.28873575E-01     4.13932718E-02
     1.20368287E-02    -5.38022029E-03     5.34303903E-04     9.15310845E-02
    -1.96023129E-01     2.79070010E-01    -1.44148134E-01     1.18432015E-02
     1.12523611E-02    -3.09780645E-03     2.21608885E-04 Jf  2.90395488E+00
     1.47714098E-01     5.42663715E-02     3.98676606E-02    -9.60559818E-02
    -3.89259510E-02     1.02672165E-01    -2.71003533E-04    -1.04212342E-02
    -1.06922272E-01    -2.38472609E-02    -7.74903799E-02    -2.21055441E-02
     2.87362935E-02    -2.53486759E-02     3.25052443E-04     5.95956190E-03
     6.29097122E-01     2.14569424E-03     3.35889534E-03     1.23474969E-02
     1.02110211E-02    -1.42286959E-03    -1.33349465E-03    -7.69144360E-04
     2.35231565E-03    -4.31803113E-03    -1.13707995E-02    -1.39225991E-02
    -4.13044063E-03     7.64976475E-03     3.30096151E-03    -1.04233244E-03
    -2.59022181E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.980104E+02 ->   1.947987E+02
 Unreweighted mean energy (a.u./unit cell)  :  -6.671117E+01 ->  -6.665939E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 19
 NL2SOL iteration     : 7

 Current parameters:
 Ju  1.18436885E-01    -1.24121810E-02     6.39624878E-03    -2.61160698E-04
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     5.25384702E-01
    -2.15745619E-03     1.99072482E-04     3.71006716E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.21903187E+00     2.30325242E-01     3.19098068E-01
    -2.52168901E-01     3.75476499E-02     1.22503531E-02    -1.84110320E-03
    -1.31664785E-03     2.57404680E-04     2.57756449E-01    -5.61775037E-01
     3.66539497E-01    -2.32508309E-02    -1.97526447E-02    -1.13650510E-03
     9.32454773E-04     5.97836700E-05     4.09639037E+00     3.51042175E-02
    -2.31080740E-01     3.75551679E-01    -2.28888867E-01     4.13903099E-02
     1.20361729E-02    -5.38034780E-03     5.34294095E-04     8.90716948E-02
    -1.95761569E-01     2.79155228E-01    -1.44126409E-01     1.18510675E-02
     1.12544492E-02    -3.09743450E-03     2.21638839E-04 Jf  2.90238534E+00
     1.48639840E-01     5.46241403E-02     4.01207619E-02    -9.65440139E-02
    -3.88002332E-02     1.01746977E-01    -2.71481837E-04    -1.04460499E-02
    -1.06993192E-01    -2.39283784E-02    -7.77745762E-02    -2.17911412E-02
     2.87162636E-02    -2.53002493E-02     3.13419161E-04     5.92864332E-03
     6.27292847E-01     2.14532115E-03     3.35885777E-03     1.23474975E-02
     1.02107670E-02    -1.42290144E-03    -1.33349545E-03    -7.69144383E-04
     2.35231562E-03    -4.31786010E-03    -1.13707519E-02    -1.39225990E-02
    -4.13068819E-03     7.64977375E-03     3.30094885E-03    -1.04233245E-03
    -2.59022373E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.947987E+02 ->   1.923995E+02
 Unreweighted mean energy (a.u./unit cell)  :  -6.665939E+01 ->  -6.648402E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 20
 NL2SOL iteration     : 8

 Current parameters:
 Ju  1.18322404E-01    -1.24121810E-02     6.39624878E-03    -2.61160698E-04
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     5.11280619E-01
    -2.15753309E-03     1.99072820E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.24101886E+00     2.24763606E-01     3.16803599E-01
    -2.53246050E-01     3.71394029E-02     1.21107041E-02    -1.88627087E-03
    -1.33082705E-03     2.53013713E-04     2.61127674E-01    -5.63173541E-01
     3.65629662E-01    -2.36009110E-02    -1.98716525E-02    -1.17481685E-03
     9.20600296E-04     5.62333402E-05     4.09058116E+00     3.48316213E-02
    -2.31821827E-01     3.75427840E-01    -2.28896127E-01     4.13904636E-02
     1.20366545E-02    -5.37996664E-03     5.34516298E-04     8.33162170E-02
    -1.95189110E-01     2.79314358E-01    -1.44103364E-01     1.18598989E-02
     1.12566362E-02    -3.09735146E-03     2.21477972E-04 Jf  2.89986010E+00
     1.50468587E-01     5.50987236E-02     4.01125130E-02    -9.75807656E-02
    -3.86221037E-02     9.96472706E-02    -3.02557366E-04    -1.05351511E-02
    -1.07231413E-01    -2.41747517E-02    -7.85917889E-02    -2.05727288E-02
     2.86604654E-02    -2.50878970E-02     2.83062672E-04     5.85138261E-03
     6.12400766E-01     2.14240128E-03     3.35871678E-03     1.23475045E-02
     1.02084510E-02    -1.42314100E-03    -1.33350019E-03    -7.69144583E-04
     2.35231558E-03    -4.31632646E-03    -1.13702911E-02    -1.39225956E-02
    -4.13295085E-03     7.64986941E-03     3.30085381E-03    -1.04233237E-03
    -2.59023373E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.923995E+02 ->   1.893277E+02
 Unreweighted mean energy (a.u./unit cell)  :  -6.648402E+01 ->  -6.625964E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 21
 NL2SOL iteration     : 9

 Current parameters:
 Ju  1.17711583E-01    -1.24121810E-02     6.39624878E-03    -2.61160698E-04
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     3.97727367E-01
    -2.15808886E-03     1.99075409E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.26713452E+00     2.21973537E-01     3.17606591E-01
    -2.53734646E-01     3.68514933E-02     1.20160084E-02    -1.90885253E-03
    -1.33434217E-03     2.53142367E-04     2.60520082E-01    -5.65019427E-01
     3.64693286E-01    -2.39474859E-02    -2.00052461E-02    -1.22710263E-03
     9.01974321E-04     4.98482623E-05     4.09311926E+00     3.49415998E-02
    -2.32806894E-01     3.75323723E-01    -2.28910797E-01     4.13826390E-02
     1.20342161E-02    -5.38015558E-03     5.34760218E-04     7.57060790E-02
    -1.95218118E-01     2.79491257E-01    -1.44101415E-01     1.18583059E-02
     1.12521697E-02    -3.10077148E-03     2.19890728E-04 Jf  2.89541504E+00
     1.51267408E-01     5.52848823E-02     4.01160595E-02    -9.83313252E-02
    -3.85192690E-02     9.83714631E-02    -3.77669111E-04    -1.06904480E-02
    -1.07152140E-01    -2.43116951E-02    -7.96691172E-02    -2.00916155E-02
     2.87299103E-02    -2.48204013E-02     2.88276799E-04     5.79130515E-03
     5.41753663E-01     2.13296705E-03     3.35995943E-03     1.23476654E-02
     1.01885007E-02    -1.42415534E-03    -1.33400299E-03    -7.69144715E-04
     2.35231467E-03    -4.32543827E-03    -1.13719353E-02    -1.39227626E-02
    -4.14981116E-03     7.64829803E-03     3.30001386E-03    -1.04233754E-03
    -2.59037308E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.893277E+02 ->   1.868367E+02
 Unreweighted mean energy (a.u./unit cell)  :  -6.625964E+01 ->  -6.613297E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 22
 NL2SOL iteration     : 10

 Current parameters:
 Ju  1.18001902E-01    -1.24121810E-02     6.39624878E-03    -2.61160698E-04
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.27925777E+00     2.19540496E-01     3.20306185E-01
    -2.53611169E-01     3.67820195E-02     1.20050922E-02    -1.89791070E-03
    -1.32433808E-03     2.58626091E-04     2.53713174E-01    -5.65702498E-01
     3.64704471E-01    -2.39042975E-02    -2.00151379E-02    -1.24755812E-03
     8.88283040E-04     4.33157786E-05     4.08508286E+00     3.72474811E-02
    -2.32734019E-01     3.75329071E-01    -2.28936840E-01     4.13656563E-02
     1.20288636E-02    -5.38086714E-03     5.35037837E-04     7.07754632E-02
    -1.94848878E-01     2.79868295E-01    -1.44049079E-01     1.18802063E-02
     1.12589266E-02    -3.09965176E-03     2.19926033E-04 Jf  2.88778031E+00
     1.51394516E-01     5.54783486E-02     4.16598089E-02    -1.02210230E-01
    -3.84344100E-02     9.81119594E-02    -3.88215812E-04    -1.06761009E-02
    -1.07167579E-01    -2.45362546E-02    -8.12694392E-02    -2.23828677E-02
     2.87821916E-02    -2.48595706E-02     2.45118784E-04     5.58859554E-03
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.868367E+02 ->   1.864825E+02
 Unreweighted mean energy (a.u./unit cell)  :  -6.613297E+01 ->  -6.594599E+01


 Writing parameters to correlation.out.1.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 33
 Variance reduced to  : 0.18648248E+03

 Writing parameters to correlation.out.1.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 2
 =========================================================


 BEGIN VMC CALCULATION
 =====================

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          0
 2            0          1
 3            1          0
 4            0          1
 5            3          3
 6            3          3
 7            3          3
 8            3          3
 9            1          0
 10           0          1
 11           1          0
 12           0          1
 13           3          3
 14           3          3
 15           3          3
 16           3          3
 17           1          0
 18           0          1
 19           1          0
 20           0          1
 21           3          3
 22           3          3
 23           3          3
 24           3          3
 25           1          0
 26           0          1
 27           1          0
 28           0          1
 29           3          3
 30           3          3
 31           3          3
 32           3          3
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  7.5397E-02
 Done. [total CPU time: 9s]

 Kinetic energy check performed.
  Psi_S   - gradient: optimal, Laplacian: optimal.
  Jastrow - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

 =========================================================================
 In block : 1

 Acceptance ratio <level 1>        (%)  =  71.0282
 Acceptance ratio <levels 1-2>     (%)  =  44.4034
 Diffusion constant           (Bohr^2)  = 6.3943E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         845.615857971015
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         906.032103556337
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =         996.036791701710
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1086.041479847082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -16.872008991452
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          37.901067715738
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -65.216707006627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.443630299437
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 2

 Acceptance ratio <level 1>        (%)  =  71.2240
 Acceptance ratio <levels 1-2>     (%)  =  44.4024
 Diffusion constant           (Bohr^2)  = 5.9939E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         849.864288626328
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         910.043035138259
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1077.504943166345
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1244.966851194431
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -16.634509918060
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          38.044828500782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -64.037910728856
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.358572310014
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 3

 Acceptance ratio <level 1>        (%)  =  71.1416
 Acceptance ratio <levels 1-2>     (%)  =  44.2122
 Diffusion constant           (Bohr^2)  = 6.5004E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         855.302530368632
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         915.201823167524
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =         992.029216837803
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1068.856610508082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -16.355056205021
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          38.730770941557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -65.298472648179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.212645501601
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 4

 Acceptance ratio <level 1>        (%)  =  71.1458
 Acceptance ratio <levels 1-2>     (%)  =  44.1146
 Diffusion constant           (Bohr^2)  = 6.0389E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         861.718306547063
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         920.941550761613
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1161.835631320358
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1402.729711879103
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -15.679007620679
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          39.184597905391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -65.498201249815
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.634595723745
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 5

 Acceptance ratio <level 1>        (%)  =  71.2170
 Acceptance ratio <levels 1-2>     (%)  =  43.9927
 Diffusion constant           (Bohr^2)  = 6.4805E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         874.990724598754
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         934.513248784285
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1579.397409949003
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2224.281571113720
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -15.978287591661
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          39.752046989484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -65.023218216932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.292883635787
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 6

 Acceptance ratio <level 1>        (%)  =  71.3067
 Acceptance ratio <levels 1-2>     (%)  =  44.1243
 Diffusion constant           (Bohr^2)  = 6.4894E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         890.678767394530
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         949.337597051722
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1093.786484222257
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1238.235371392791
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -15.114593063321
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          40.226876639910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -65.799451255595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.457981552363
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 7

 Acceptance ratio <level 1>        (%)  =  71.2714
 Acceptance ratio <levels 1-2>     (%)  =  43.8783
 Diffusion constant           (Bohr^2)  = 6.3128E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         899.100115375383
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         956.888655716341
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1064.573558318769
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1172.258460921196
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -14.244303747087
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          40.267128065004
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -64.920256212984
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.408824400893
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 8

 Acceptance ratio <level 1>        (%)  =  71.2426
 Acceptance ratio <levels 1-2>     (%)  =  43.7807
 Diffusion constant           (Bohr^2)  = 5.9449E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         912.580359654697
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         970.095285325468
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1047.631212347034
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1125.167139368601
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -13.970689076901
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          40.890808584596
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -66.257413576978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          11.395915915481
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 9

 Acceptance ratio <level 1>        (%)  =  71.2426
 Acceptance ratio <levels 1-2>     (%)  =  43.6640
 Diffusion constant           (Bohr^2)  = 6.1814E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         911.562104392321
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         969.119204387636
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1080.185088286588
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1191.250972185540
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -14.012863401444
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          40.305940745970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -64.336963032778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.018158885365
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 10

 Acceptance ratio <level 1>        (%)  =  71.3551
 Acceptance ratio <levels 1-2>     (%)  =  43.7063
 Diffusion constant           (Bohr^2)  = 5.8990E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         924.953972344900
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         982.033917796442
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1131.132435737018
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1280.230953677594
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -13.535708857671
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          41.514061801470
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -65.783750021851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.733979362710
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 11

 Acceptance ratio <level 1>        (%)  =  71.3211
 Acceptance ratio <levels 1-2>     (%)  =  43.5407
 Diffusion constant           (Bohr^2)  = 6.0410E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         938.944223490935
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         995.514884800827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1058.460386447441
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1121.405888094055
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -13.026424716021
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          41.770933377263
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -65.891771005931
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          11.094412912648
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 12

 Acceptance ratio <level 1>        (%)  =  71.5490
 Acceptance ratio <levels 1-2>     (%)  =  43.6254
 Diffusion constant           (Bohr^2)  = 6.4362E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         961.953839918168
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1017.860043784481
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1116.030956966600
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1214.201870148720
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -12.361967272442
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          42.124987391214
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -64.771165312782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.284210649125
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 13

 Acceptance ratio <level 1>        (%)  =  71.3105
 Acceptance ratio <levels 1-2>     (%)  =  43.4491
 Diffusion constant           (Bohr^2)  = 5.9666E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         971.574427860156
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1026.531708265625
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1126.616953220969
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1226.702198176314
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -11.413043811598
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          42.109796777391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.991814360681
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.468973771692
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 14

 Acceptance ratio <level 1>        (%)  =  71.2839
 Acceptance ratio <levels 1-2>     (%)  =  43.3691
 Diffusion constant           (Bohr^2)  = 6.3583E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         953.120279717178
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1009.349981590377
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1147.476374869925
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1285.602768149474
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -12.685465279328
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          42.112294809676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -64.792959167327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.995199078323
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 15

 Acceptance ratio <level 1>        (%)  =  71.4309
 Acceptance ratio <levels 1-2>     (%)  =  43.1943
 Diffusion constant           (Bohr^2)  = 6.0477E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         976.933223624909
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1031.172317805200
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1191.470093625273
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1351.767869445344
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -10.694857586420
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          42.639792648044
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.894680857549
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.560030623085
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 16

 Acceptance ratio <level 1>        (%)  =  71.6053
 Acceptance ratio <levels 1-2>     (%)  =  43.4222
 Diffusion constant           (Bohr^2)  = 5.9737E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         977.682628823193
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1031.793990986022
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1116.475181861448
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1201.156372736875
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -10.567125568959
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          42.623226051159
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.317573122387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.127221502269
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 17

 Acceptance ratio <level 1>        (%)  =  71.4560
 Acceptance ratio <levels 1-2>     (%)  =  43.2129
 Diffusion constant           (Bohr^2)  = 5.9144E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =         992.908139046858
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1046.536427475420
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1156.933672245368
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1267.330917015316
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         -10.084051834691
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          43.331029150979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.774025473434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.358944487764
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 18

 Acceptance ratio <level 1>        (%)  =  71.3477
 Acceptance ratio <levels 1-2>     (%)  =  43.0055
 Diffusion constant           (Bohr^2)  = 6.0003E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1001.823673440789
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1054.947779907097
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1161.852882764040
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1268.757985620984
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -9.579869872437
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          43.215941341786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.748120937742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.952309723519
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 19

 Acceptance ratio <level 1>        (%)  =  71.4639
 Acceptance ratio <levels 1-2>     (%)  =  43.0511
 Diffusion constant           (Bohr^2)  = 5.6033E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1022.344241993527
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1074.776100807725
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1297.835772655811
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1520.895444503897
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -8.887622220328
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          43.725694977973
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.916106473252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.302789274951
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 20

 Acceptance ratio <level 1>        (%)  =  71.6336
 Acceptance ratio <levels 1-2>     (%)  =  43.1124
 Diffusion constant           (Bohr^2)  = 5.8226E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1036.414948390557
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1087.961111248055
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1162.153304807006
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1236.345498365958
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -8.001926263628
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          43.864624373703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.372535417032
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.505984779701
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 21

 Acceptance ratio <level 1>        (%)  =  71.5751
 Acceptance ratio <levels 1-2>     (%)  =  42.9181
 Diffusion constant           (Bohr^2)  = 6.3323E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1054.371308209125
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1106.018551199725
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1195.868602401953
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1285.718653604181
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -8.103006396730
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          44.571900124301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.016984985320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.342078464290
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 22

 Acceptance ratio <level 1>        (%)  =  71.6257
 Acceptance ratio <levels 1-2>     (%)  =  42.8613
 Diffusion constant           (Bohr^2)  = 5.8209E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1061.216282472756
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1112.216333135070
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1229.239949817474
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1346.263566499878
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -7.455814068444
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          45.039290740722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.761218465994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.266113656828
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 23

 Acceptance ratio <level 1>        (%)  =  71.7011
 Acceptance ratio <levels 1-2>     (%)  =  42.8241
 Diffusion constant           (Bohr^2)  = 6.2996E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1081.327546501484
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1132.157244012182
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1250.777904773342
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1369.398565534503
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -7.285460916827
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          45.571191558818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.765462834052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.908810358407
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 24

 Acceptance ratio <level 1>        (%)  =  71.5765
 Acceptance ratio <levels 1-2>     (%)  =  42.6232
 Diffusion constant           (Bohr^2)  = 5.9649E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1082.802359654594
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1134.957518233728
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1271.584949460756
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1408.212380687784
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -8.610921985264
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          45.610630081533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -64.029124322828
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.807572256031
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 25

 Acceptance ratio <level 1>        (%)  =  71.7360
 Acceptance ratio <levels 1-2>     (%)  =  42.7125
 Diffusion constant           (Bohr^2)  = 6.0778E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1080.448760570364
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1130.748265965959
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1205.702627131444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1280.656988296929
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -6.755268801724
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          45.872204897091
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.588715289676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.961241590860
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 26

 Acceptance ratio <level 1>        (%)  =  71.8392
 Acceptance ratio <levels 1-2>     (%)  =  42.7483
 Diffusion constant           (Bohr^2)  = 6.5686E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1091.740050710471
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1142.174294367546
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1305.903051588575
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1469.631808809605
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -6.890007063205
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          46.644898301587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.871275253310
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.336369888519
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 27

 Acceptance ratio <level 1>        (%)  =  71.5653
 Acceptance ratio <levels 1-2>     (%)  =  42.4135
 Diffusion constant           (Bohr^2)  = 5.8571E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1092.853265158604
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1142.397426184680
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1227.276523839062
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1312.155621493444
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -5.999924432206
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          46.347055711605
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.697477515590
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.350497371779
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 28

 Acceptance ratio <level 1>        (%)  =  71.5960
 Acceptance ratio <levels 1-2>     (%)  =  42.4205
 Diffusion constant           (Bohr^2)  = 5.9915E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1102.107300871501
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1151.661825217780
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1309.540568072755
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1467.419310927731
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -6.010287752408
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          46.765456246679
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.973759220588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.198015221502
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 29

 Acceptance ratio <level 1>        (%)  =  71.6853
 Acceptance ratio <levels 1-2>     (%)  =  42.3014
 Diffusion constant           (Bohr^2)  = 6.2942E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1114.622618833578
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1163.722183088362
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1306.994772185025
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1450.267361281687
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -5.555327660914
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          47.063330934586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.229696221936
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.611037626436
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 30

 Acceptance ratio <level 1>        (%)  =  71.7006
 Acceptance ratio <levels 1-2>     (%)  =  42.2303
 Diffusion constant           (Bohr^2)  = 5.7702E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1113.670668469310
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1163.084885247063
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1288.180724868118
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1413.276564489174
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -5.869980183882
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          47.129230229655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -63.382823934491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.383613520955
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 31

 Acceptance ratio <level 1>        (%)  =  71.8792
 Acceptance ratio <levels 1-2>     (%)  =  42.3424
 Diffusion constant           (Bohr^2)  = 6.1128E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1121.645665760980
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1170.327166890025
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1247.500718399968
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1324.674269909912
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -5.137264535175
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          47.643350600619
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.635075093446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.854459957652
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 32

 Acceptance ratio <level 1>        (%)  =  71.7081
 Acceptance ratio <levels 1-2>     (%)  =  42.1759
 Diffusion constant           (Bohr^2)  = 6.0390E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1109.504262967758
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1157.982899922760
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1289.886173704986
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1421.789447487212
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -4.934400361132
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          47.584618076506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.055194358132
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.536175920495
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 33

 Acceptance ratio <level 1>        (%)  =  71.9861
 Acceptance ratio <levels 1-2>     (%)  =  42.1796
 Diffusion constant           (Bohr^2)  = 5.9887E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1131.272760126322
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1178.754082242660
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1292.209195781647
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1405.664309320634
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.937085522467
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          47.868847507287
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.221558244180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.415625214426
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 34

 Acceptance ratio <level 1>        (%)  =  71.7141
 Acceptance ratio <levels 1-2>     (%)  =  42.1475
 Diffusion constant           (Bohr^2)  = 6.4978E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1150.641803160756
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1197.093515432075
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1294.962855219298
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1392.832195006521
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -2.907475677449
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          48.507384623294
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.275554180097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.860693879354
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 35

 Acceptance ratio <level 1>        (%)  =  71.6239
 Acceptance ratio <levels 1-2>     (%)  =  41.9327
 Diffusion constant           (Bohr^2)  = 5.7271E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1161.188492362876
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1208.053796371702
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1269.033492411534
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1330.013188451367
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.321067414955
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          48.887106147997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.066552666053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.858379103101
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 36

 Acceptance ratio <level 1>        (%)  =  71.9066
 Acceptance ratio <levels 1-2>     (%)  =  42.1336
 Diffusion constant           (Bohr^2)  = 5.9847E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1169.014729317703
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1216.057737523248
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1275.524411420805
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1334.991085318362
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.498771611674
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          49.090758629083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.284151698138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.694621457381
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 37

 Acceptance ratio <level 1>        (%)  =  71.8113
 Acceptance ratio <levels 1-2>     (%)  =  41.8662
 Diffusion constant           (Bohr^2)  = 5.8848E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1182.146034465790
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1228.878216715081
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1309.727883380847
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1390.577550046613
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.187945655420
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          49.576821252266
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.430871261190
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.666104353504
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 38

 Acceptance ratio <level 1>        (%)  =  71.8331
 Acceptance ratio <levels 1-2>     (%)  =  41.8778
 Diffusion constant           (Bohr^2)  = 5.7924E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1166.198001767348
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1212.895618974649
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1273.399432883217
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1333.903246791785
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.153380613431
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          48.946340203215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.469817063656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.370096247010
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 39

 Acceptance ratio <level 1>        (%)  =  71.8671
 Acceptance ratio <levels 1-2>     (%)  =  41.8411
 Diffusion constant           (Bohr^2)  = 5.9623E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1158.409229694719
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1204.628104423968
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1335.938530148745
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1467.248955873521
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -2.674638135378
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          49.068441501855
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.022917193489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.279837556256
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 40

 Acceptance ratio <level 1>        (%)  =  71.9108
 Acceptance ratio <levels 1-2>     (%)  =  41.8141
 Diffusion constant           (Bohr^2)  = 5.9542E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1172.325628051172
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1218.121314576307
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1281.779756320974
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1345.438198065641
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -2.251449931265
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          49.379121589509
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -61.732433508810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.101861988037
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2300


 =========================================================================
 In block : 41

 Acceptance ratio <level 1>        (%)  =  71.8504
 Acceptance ratio <levels 1-2>     (%)  =  41.6815
 Diffusion constant           (Bohr^2)  = 5.9835E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1177.590925566896
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1222.683235008094
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1276.786374602723
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1330.889514197351
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -1.548072847328
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          49.787253420419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.151875922127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.816549654380
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 42

 Acceptance ratio <level 1>        (%)  =  72.0215
 Acceptance ratio <levels 1-2>     (%)  =  41.7308
 Diffusion constant           (Bohr^2)  = 5.9208E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1174.003002321842
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1219.555482116496
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1255.442608575068
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1291.329735033640
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -2.008243200783
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          49.493430376522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -61.252555334603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.750881757297
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 43

 Acceptance ratio <level 1>        (%)  =  71.7290
 Acceptance ratio <levels 1-2>     (%)  =  41.4560
 Diffusion constant           (Bohr^2)  = 5.5953E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1202.693039689414
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1248.727396128133
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1275.370138248262
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1302.012880368392
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -2.490119844848
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          50.035241597879
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.506230057118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.980868614391
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 44

 Acceptance ratio <level 1>        (%)  =  71.6736
 Acceptance ratio <levels 1-2>     (%)  =  41.4337
 Diffusion constant           (Bohr^2)  = 6.0706E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1190.445736421165
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1235.186265172249
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1270.976770421068
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1306.767275669885
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -1.196292157214
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          49.876048430711
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -61.678995876840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.606655288916
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 45

 Acceptance ratio <level 1>        (%)  =  71.9494
 Acceptance ratio <levels 1-2>     (%)  =  41.5788
 Diffusion constant           (Bohr^2)  = 6.4524E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1201.879640350041
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1246.030178025175
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1280.495336247675
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1314.960494470175
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -0.606301081264
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          50.272112713667
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -61.494395715999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.615981921068
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 46

 Acceptance ratio <level 1>        (%)  =  71.8238
 Acceptance ratio <levels 1-2>     (%)  =  41.4425
 Diffusion constant           (Bohr^2)  = 5.9487E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1211.203170390544
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1255.345066540120
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1333.361599049550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1411.378131558980
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -0.597659555705
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          51.173661585857
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -62.141483558784
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.370162417222
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 47

 Acceptance ratio <level 1>        (%)  =  71.9568
 Acceptance ratio <levels 1-2>     (%)  =  41.2756
 Diffusion constant           (Bohr^2)  = 5.8432E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1229.672405734104
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1272.711998616979
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1326.747364131354
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1380.782729645729
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           0.504643710996
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          51.416866229543
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -61.238402011834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.326179493287
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 48

 Acceptance ratio <level 1>        (%)  =  72.0880
 Acceptance ratio <levels 1-2>     (%)  =  41.3909
 Diffusion constant           (Bohr^2)  = 5.5929E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1222.925640247886
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1266.465355850787
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1325.435625216084
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1384.405894581381
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           0.004520990970
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          51.160263171210
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.793450486162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.637708305922
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 49

 Acceptance ratio <level 1>        (%)  =  71.8136
 Acceptance ratio <levels 1-2>     (%)  =  41.2351
 Diffusion constant           (Bohr^2)  = 5.4837E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1231.877195272389
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1274.391094694810
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1392.540550969475
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1510.690007244139
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           1.030337171450
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          51.618965694416
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.639985261823
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.051356738856
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 50

 Acceptance ratio <level 1>        (%)  =  71.8727
 Acceptance ratio <levels 1-2>     (%)  =  41.0835
 Diffusion constant           (Bohr^2)  = 5.6913E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1230.364680854688
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1273.646709519534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1340.918283098545
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1408.189856677556
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           0.262207929024
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          52.151214362478
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -61.533625378211
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.644618944757
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 51

 Acceptance ratio <level 1>        (%)  =  72.0136
 Acceptance ratio <levels 1-2>     (%)  =  41.0831
 Diffusion constant           (Bohr^2)  = 5.6554E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1258.980477907954
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1300.968582997723
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1329.657024350134
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1358.345465702546
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           1.556131504101
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          52.497472646483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.391773095629
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.450431953247
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 52

 Acceptance ratio <level 1>        (%)  =  71.9643
 Acceptance ratio <levels 1-2>     (%)  =  40.8552
 Diffusion constant           (Bohr^2)  = 5.9492E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1260.114360888844
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1300.581385048407
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1370.153323818177
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1439.725262587948
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.077212434308
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          52.420205665432
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.931451516332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.588458285208
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 53

 Acceptance ratio <level 1>        (%)  =  72.3531
 Acceptance ratio <levels 1-2>     (%)  =  41.1807
 Diffusion constant           (Bohr^2)  = 5.7848E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1268.833962793002
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1311.244464410533
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1350.912239701263
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1390.580014991993
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           1.133734976340
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          52.705306658399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.223812535091
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.652240853033
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2300


 =========================================================================
 In block : 54

 Acceptance ratio <level 1>        (%)  =  72.0745
 Acceptance ratio <levels 1-2>     (%)  =  40.9528
 Diffusion constant           (Bohr^2)  = 5.4489E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1274.333562929608
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1314.449843790292
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1488.491149519384
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1662.532455248476
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.427955733186
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          52.990835881544
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.622686555866
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.059806407509
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 55

 Acceptance ratio <level 1>        (%)  =  71.9810
 Acceptance ratio <levels 1-2>     (%)  =  40.7919
 Diffusion constant           (Bohr^2)  = 5.5682E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1268.389473750666
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1308.730437860358
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1373.445497119547
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1438.160556378737
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.203272484179
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          53.057765217213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.922418881716
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.067926148682
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 56

 Acceptance ratio <level 1>        (%)  =  72.3089
 Acceptance ratio <levels 1-2>     (%)  =  41.0472
 Diffusion constant           (Bohr^2)  = 6.3133E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1290.265422715334
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1330.047890886472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1375.727555707800
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1421.407220529129
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.761768422732
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          53.994403611492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.524418534894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.291783346134
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 57

 Acceptance ratio <level 1>        (%)  =  72.2591
 Acceptance ratio <levels 1-2>     (%)  =  40.9384
 Diffusion constant           (Bohr^2)  = 5.5137E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1293.606996125303
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1333.818130934670
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1391.726228402692
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1449.634325870714
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.333101784503
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          53.915688431127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.533648515176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.951061868552
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 58

 Acceptance ratio <level 1>        (%)  =  72.3005
 Acceptance ratio <levels 1-2>     (%)  =  40.9101
 Diffusion constant           (Bohr^2)  = 5.8643E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1311.196955094608
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1351.395480601139
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1429.405762804082
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1507.416045007026
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.345711087340
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          53.877189989786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.415871629766
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.884392727320
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 59

 Acceptance ratio <level 1>        (%)  =  72.0359
 Acceptance ratio <levels 1-2>     (%)  =  40.6571
 Diffusion constant           (Bohr^2)  = 5.6753E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1315.900991872478
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1355.802980253195
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1389.302600308815
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1422.802220364434
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.642248213153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          54.091526804745
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.490372730712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.041094139121
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 60

 Acceptance ratio <level 1>        (%)  =  72.0029
 Acceptance ratio <levels 1-2>     (%)  =  40.4990
 Diffusion constant           (Bohr^2)  = 6.2663E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1297.459101214982
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1336.543597173568
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1400.650339469645
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1464.757081765722
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           4.459740635286
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          53.583100093068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.408947142303
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.285587684520
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 61

 Acceptance ratio <level 1>        (%)  =  72.0075
 Acceptance ratio <levels 1-2>     (%)  =  40.5343
 Diffusion constant           (Bohr^2)  = 5.5334E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1287.079697169813
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1327.298087360797
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1374.367332476632
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1421.436577592468
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.325846402887
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          53.779583079895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.359930579320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.906193902312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 62

 Acceptance ratio <level 1>        (%)  =  71.9978
 Acceptance ratio <levels 1-2>     (%)  =  40.4748
 Diffusion constant           (Bohr^2)  = 5.4058E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1308.223964703769
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1348.015047326898
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1403.413876030047
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1458.812704733195
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           3.753153970741
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          54.503779979162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.151389216306
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.400763207885
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 63

 Acceptance ratio <level 1>        (%)  =  72.2084
 Acceptance ratio <levels 1-2>     (%)  =  40.5455
 Diffusion constant           (Bohr^2)  = 5.8054E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1327.790483220928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1365.910570852534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1435.825294137942
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1505.740017423351
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           5.424148962265
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          54.434421629559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.414709853937
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.404437186643
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 64

 Acceptance ratio <level 1>        (%)  =  72.3075
 Acceptance ratio <levels 1-2>     (%)  =  40.4320
 Diffusion constant           (Bohr^2)  = 5.8652E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1342.334929891262
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1381.523714481405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1433.321303865127
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1485.118893248849
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           4.355452003727
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          54.889682196080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.613313484348
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.079083291994
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 65

 Acceptance ratio <level 1>        (%)  =  72.2335
 Acceptance ratio <levels 1-2>     (%)  =  40.3585
 Diffusion constant           (Bohr^2)  = 6.1536E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1353.423656058630
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1391.913471546844
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1457.482862139066
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1523.052252731290
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           5.054421105657
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          55.104106236001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.789251149994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.739566019650
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 66

 Acceptance ratio <level 1>        (%)  =  72.3451
 Acceptance ratio <levels 1-2>     (%)  =  40.3585
 Diffusion constant           (Bohr^2)  = 5.9169E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1369.570584023175
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1407.182554096448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1423.773657954872
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1440.364761813296
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           5.932266520597
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          55.586229463987
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.028925605078
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.374962661688
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 67

 Acceptance ratio <level 1>        (%)  =  72.1805
 Acceptance ratio <levels 1-2>     (%)  =  40.2400
 Diffusion constant           (Bohr^2)  = 6.0427E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1376.917876509142
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1415.049402594042
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1397.232949316589
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1379.416496039137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           5.412710508971
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          55.341282630433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.879657295793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.951085174332
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 68

 Acceptance ratio <level 1>        (%)  =  72.1773
 Acceptance ratio <levels 1-2>     (%)  =  40.3046
 Diffusion constant           (Bohr^2)  = 5.8380E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1382.034123393347
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1419.108942288232
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1470.960259051369
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1522.811575814506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           6.469417698985
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          55.857473958993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.752804440010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.364748180002
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 69

 Acceptance ratio <level 1>        (%)  =  72.3019
 Acceptance ratio <levels 1-2>     (%)  =  40.2711
 Diffusion constant           (Bohr^2)  = 6.1418E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1369.067916505000
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1407.136018917636
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1427.248668531247
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1447.361318144859
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           5.476134181234
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          55.787278934320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.836684358838
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.525539605752
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 70

 Acceptance ratio <level 1>        (%)  =  72.3145
 Acceptance ratio <levels 1-2>     (%)  =  40.0800
 Diffusion constant           (Bohr^2)  = 5.6159E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1369.311946394943
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1406.833461878505
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1464.427128863808
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1522.020795849110
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           6.022721110308
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          55.749711973266
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.405481889269
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.678491026312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 71

 Acceptance ratio <level 1>        (%)  =  72.2066
 Acceptance ratio <levels 1-2>     (%)  =  40.0660
 Diffusion constant           (Bohr^2)  = 5.7243E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1368.296152070308
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1406.520388194807
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1439.455222074840
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1472.390055954872
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           5.320000469371
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          56.157583167323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.298313903829
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.460731205877
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 72

 Acceptance ratio <level 1>        (%)  =  72.1387
 Acceptance ratio <levels 1-2>     (%)  =  40.0135
 Diffusion constant           (Bohr^2)  = 6.1771E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1373.989644551916
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1411.400063499890
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1765.878133999790
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2120.356204499690
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           6.133817645896
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          56.016912422665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.758067851171
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.874973074402
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 73

 Acceptance ratio <level 1>        (%)  =  71.9945
 Acceptance ratio <levels 1-2>     (%)  =  39.9061
 Diffusion constant           (Bohr^2)  = 5.6256E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1360.174939593673
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1397.301932427644
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1435.877114192476
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1474.452295957308
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           6.417243759899
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          55.654558910056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.866676001000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.629360850843
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 74

 Acceptance ratio <level 1>        (%)  =  72.1908
 Acceptance ratio <levels 1-2>     (%)  =  39.9344
 Diffusion constant           (Bohr^2)  = 5.4427E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1382.957941885620
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1419.702774243153
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1399.678206622508
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1379.653639001864
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           6.799404236337
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          56.185636834713
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.894561004000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.508328405625
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 75

 Acceptance ratio <level 1>        (%)  =  72.1968
 Acceptance ratio <levels 1-2>     (%)  =  39.9619
 Diffusion constant           (Bohr^2)  = 5.5797E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1387.504468296996
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1424.069808391916
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1494.309985646484
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1564.550162901050
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           6.978896498951
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          56.776699222933
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.625148964355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.827346240373
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 76

 Acceptance ratio <level 1>        (%)  =  72.2112
 Acceptance ratio <levels 1-2>     (%)  =  39.9121
 Diffusion constant           (Bohr^2)  = 5.8885E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1403.776503702522
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1439.944583824305
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1479.003888794526
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1518.063193764746
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           7.376156472088
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          57.356492455632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.094675477439
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.114339493895
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 77

 Acceptance ratio <level 1>        (%)  =  72.1991
 Acceptance ratio <levels 1-2>     (%)  =  39.9316
 Diffusion constant           (Bohr^2)  = 5.5323E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1411.093865766561
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1446.998731895245
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1445.976846932793
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1444.954961970342
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           7.639370465187
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          57.682581285857
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.249245830024
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.206035009355
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 78

 Acceptance ratio <level 1>        (%)  =  72.1303
 Acceptance ratio <levels 1-2>     (%)  =  39.8670
 Diffusion constant           (Bohr^2)  = 6.0427E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1416.664796229546
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1452.819159544387
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1485.989494917037
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1519.159830289686
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           7.389873279030
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          57.585084892329
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.121205384998
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.925993771699
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 79

 Acceptance ratio <level 1>        (%)  =  72.1591
 Acceptance ratio <levels 1-2>     (%)  =  39.8047
 Diffusion constant           (Bohr^2)  = 5.8026E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1411.284544102074
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1447.333806382185
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1535.240352748779
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1623.146899115374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           7.494974313759
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          57.746736716481
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.324104364693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.072341961972
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 80

 Acceptance ratio <level 1>        (%)  =  72.1917
 Acceptance ratio <levels 1-2>     (%)  =  39.6954
 Diffusion constant           (Bohr^2)  = 6.0697E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1420.829927330767
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1456.040427563174
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1537.736749963883
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1619.433072364591
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           8.333736361463
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          58.177972259009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.869431081533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.025195183987
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 81

 Acceptance ratio <level 1>        (%)  =  72.3535
 Acceptance ratio <levels 1-2>     (%)  =  39.9135
 Diffusion constant           (Bohr^2)  = 6.0701E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1429.930477272112
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1464.027701033785
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1505.113737422502
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1546.199773811220
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           9.447012832198
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          58.312324467941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.324448394546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.459136758803
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 82

 Acceptance ratio <level 1>        (%)  =  72.4419
 Acceptance ratio <levels 1-2>     (%)  =  39.8903
 Diffusion constant           (Bohr^2)  = 5.9540E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1435.091915782948
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1469.137653870530
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1517.645592949172
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1566.153532027814
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           9.498498506289
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          58.873286742267
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.377768371780
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.002980135802
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 83

 Acceptance ratio <level 1>        (%)  =  72.3675
 Acceptance ratio <levels 1-2>     (%)  =  39.7628
 Diffusion constant           (Bohr^2)  = 5.9982E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1441.997682579254
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1475.923503074162
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1565.643927369151
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1655.364351664138
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           9.618416098963
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          58.769224747163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -60.143223398066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.992414749866
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 84

 Acceptance ratio <level 1>        (%)  =  72.3633
 Acceptance ratio <levels 1-2>     (%)  =  39.5526
 Diffusion constant           (Bohr^2)  = 5.8389E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1443.304546361845
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1477.378732703380
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1522.203091246802
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1567.027449790224
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           9.470050252335
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          58.932062362122
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.698946109670
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.236933999884
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 85

 Acceptance ratio <level 1>        (%)  =  72.3647
 Acceptance ratio <levels 1-2>     (%)  =  39.6819
 Diffusion constant           (Bohr^2)  = 6.1900E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1451.078946797666
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1484.781257326619
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1525.001065976915
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1565.220874627210
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =           9.841926064916
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.458418420545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.991199408937
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.374707053308
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 86

 Acceptance ratio <level 1>        (%)  =  72.4512
 Acceptance ratio <levels 1-2>     (%)  =  39.6433
 Diffusion constant           (Bohr^2)  = 5.4791E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1455.630428570307
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1487.659633102756
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1522.854715441854
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1558.049797780952
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          11.515032061422
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.047333827096
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.903272436482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.370970670807
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 87

 Acceptance ratio <level 1>        (%)  =  72.3126
 Acceptance ratio <levels 1-2>     (%)  =  39.5122
 Diffusion constant           (Bohr^2)  = 5.6671E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1460.385957607902
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1492.494763395883
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1543.548669009709
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1594.602574623536
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          11.435430805891
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.452367981594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.774680413262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.757743237559
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 88

 Acceptance ratio <level 1>        (%)  =  72.7618
 Acceptance ratio <levels 1-2>     (%)  =  39.7819
 Diffusion constant           (Bohr^2)  = 5.7680E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1469.762276671433
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1502.172083727575
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1545.374838049424
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1588.577592371272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          11.134429537728
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.709347064810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.991048406690
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.416130879608
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 89

 Acceptance ratio <level 1>        (%)  =  72.6023
 Acceptance ratio <levels 1-2>     (%)  =  39.5173
 Diffusion constant           (Bohr^2)  = 5.7500E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1472.316886403928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1504.863076351069
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1532.105918624716
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1559.348760898363
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          10.998046646730
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.642386812523
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.043522131218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.399181965425
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 90

 Acceptance ratio <level 1>        (%)  =  72.5967
 Acceptance ratio <levels 1-2>     (%)  =  39.6094
 Diffusion constant           (Bohr^2)  = 5.8266E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1481.959007707074
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1514.063838180730
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1630.389114286419
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1746.714390392109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          11.439406120214
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.566685738639
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.398436120972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.271156502547
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 91

 Acceptance ratio <level 1>        (%)  =  72.4874
 Acceptance ratio <levels 1-2>     (%)  =  39.5061
 Diffusion constant           (Bohr^2)  = 5.9934E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1470.046471088377
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1502.989160927993
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1553.174747609889
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1603.360334291784
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          10.601546754255
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.374806937081
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.078831947677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.305571764852
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 92

 Acceptance ratio <level 1>        (%)  =  72.4256
 Acceptance ratio <levels 1-2>     (%)  =  39.3550
 Diffusion constant           (Bohr^2)  = 6.2589E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1481.689912674994
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1514.633372873104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1604.174281759446
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1693.715190645789
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          10.600776395761
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          60.133383033420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -59.225816051816
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.693209414157
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 93

 Acceptance ratio <level 1>        (%)  =  72.3935
 Acceptance ratio <levels 1-2>     (%)  =  39.5071
 Diffusion constant           (Bohr^2)  = 6.0439E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1485.500078106249
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1517.204786880688
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1501.490800132197
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1485.776813383706
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          11.839527819432
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          59.970227667062
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.630992697554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.500292849924
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 94

 Acceptance ratio <level 1>        (%)  =  72.2577
 Acceptance ratio <levels 1-2>     (%)  =  39.3090
 Diffusion constant           (Bohr^2)  = 5.6372E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1493.185609428283
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1524.174032104129
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1582.608269036821
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1641.042505969512
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          12.555813918025
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          60.248189834877
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.250593770934
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.558217854081
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 95

 Acceptance ratio <level 1>        (%)  =  72.3140
 Acceptance ratio <levels 1-2>     (%)  =  39.3531
 Diffusion constant           (Bohr^2)  = 6.0166E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1510.866901766310
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1542.292510375756
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1562.890754234114
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1583.488998092473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          12.118627984424
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          60.733104989262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.790987456884
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.176510452046
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 96

 Acceptance ratio <level 1>        (%)  =  72.4005
 Acceptance ratio <levels 1-2>     (%)  =  39.1811
 Diffusion constant           (Bohr^2)  = 5.7005E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1523.408745069862
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1554.434708728117
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1585.764631082577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1617.094553437037
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          12.518272935616
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          61.013586152725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.949248934246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.453935717136
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 97

 Acceptance ratio <level 1>        (%)  =  72.4651
 Acceptance ratio <levels 1-2>     (%)  =  39.3555
 Diffusion constant           (Bohr^2)  = 5.7353E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1522.854555962734
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1554.285054434986
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1557.540562886316
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1560.796071337646
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          12.113738121619
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          61.170457335093
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.811487206843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.754767993369
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 98

 Acceptance ratio <level 1>        (%)  =  72.3870
 Acceptance ratio <levels 1-2>     (%)  =  39.2448
 Diffusion constant           (Bohr^2)  = 5.7467E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1524.506021892823
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1555.065558512534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1587.313288576038
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1619.561018639543
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          12.984699974160
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          61.372260352517
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.713048650212
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.325488271855
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 99

 Acceptance ratio <level 1>        (%)  =  72.5163
 Acceptance ratio <levels 1-2>     (%)  =  39.1690
 Diffusion constant           (Bohr^2)  = 5.6809E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1526.935114884747
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1557.055064129550
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1588.786968853752
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1620.518873577954
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          13.424287349068
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          61.582372229665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.101444689938
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.943359809341
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 100

 Acceptance ratio <level 1>        (%)  =  72.6097
 Acceptance ratio <levels 1-2>     (%)  =  39.2025
 Diffusion constant           (Bohr^2)  = 5.5540E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1535.927658147258
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1565.873169948512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1630.911823142993
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1695.950476337473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          13.598724792616
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          61.390640446427
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.479822221940
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.687906568128
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 101

 Acceptance ratio <level 1>        (%)  =  72.5791
 Acceptance ratio <levels 1-2>     (%)  =  39.1099
 Diffusion constant           (Bohr^2)  = 5.8266E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1545.887261709487
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1576.358287080539
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1620.995656553047
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1665.633026025556
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          13.073211222819
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          62.108321664607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.895450706376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.860340264587
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 102

 Acceptance ratio <level 1>        (%)  =  72.6335
 Acceptance ratio <levels 1-2>     (%)  =  39.2485
 Diffusion constant           (Bohr^2)  = 5.7455E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1558.584319820382
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1588.514015587604
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1632.790666087760
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1677.067316587915
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          13.614540826648
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          62.222853450886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.677361702522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.069049078283
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 103

 Acceptance ratio <level 1>        (%)  =  72.6070
 Acceptance ratio <levels 1-2>     (%)  =  39.0583
 Diffusion constant           (Bohr^2)  = 5.6254E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1563.205076072908
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1592.855637351793
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1671.271510799798
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1749.687384247803
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          13.893675314986
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          62.662317310186
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.643709288889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.875067293689
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 104

 Acceptance ratio <level 1>        (%)  =  72.3940
 Acceptance ratio <levels 1-2>     (%)  =  38.9634
 Diffusion constant           (Bohr^2)  = 5.1626E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1565.100305167258
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1593.919058637922
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1731.794911767715
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1869.670764897508
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          14.725483123206
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          62.681398343434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.727142041506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.771226821278
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 105

 Acceptance ratio <level 1>        (%)  =  72.6497
 Acceptance ratio <levels 1-2>     (%)  =  39.0904
 Diffusion constant           (Bohr^2)  = 5.4675E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1552.288759640709
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1580.438553632708
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1670.462436456708
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1760.486319280707
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          15.394442601872
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          62.786242381418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.441823809145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.050024029599
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 106

 Acceptance ratio <level 1>        (%)  =  72.5953
 Acceptance ratio <levels 1-2>     (%)  =  39.0644
 Diffusion constant           (Bohr^2)  = 5.8131E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1552.919162940154
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1580.868362590989
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1667.823575172975
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1754.778787754960
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          15.595036943035
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          62.746518504971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.617150016334
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.465668454397
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 107

 Acceptance ratio <level 1>        (%)  =  72.6274
 Acceptance ratio <levels 1-2>     (%)  =  38.8700
 Diffusion constant           (Bohr^2)  = 5.6405E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1536.555992412032
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1564.743136636691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1603.300735337306
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1641.858334037922
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          15.357092369212
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          62.920313587064
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.080532611630
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.517311393777
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 108

 Acceptance ratio <level 1>        (%)  =  72.6893
 Acceptance ratio <levels 1-2>     (%)  =  38.8895
 Diffusion constant           (Bohr^2)  = 5.5399E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1544.110429113883
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1573.101549211964
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1737.642119335440
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1902.182689458916
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          14.553116495790
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          63.496213967384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.953347900765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.010250429170
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 109

 Acceptance ratio <level 1>        (%)  =  72.6256
 Acceptance ratio <levels 1-2>     (%)  =  38.8444
 Diffusion constant           (Bohr^2)  = 5.9237E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1550.142218447474
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1578.915991852706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1658.895687931865
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1738.875384011023
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          14.770463188638
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          63.834489516913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.543883742418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.479857414144
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 110

 Acceptance ratio <level 1>        (%)  =  72.4507
 Acceptance ratio <levels 1-2>     (%)  =  38.7137
 Diffusion constant           (Bohr^2)  = 5.3374E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1572.172870342858
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1599.098576244120
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1637.301766780901
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1675.504957317681
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          16.618530692609
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          64.167849111604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.535712470731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.986394051735
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 111

 Acceptance ratio <level 1>        (%)  =  72.7679
 Acceptance ratio <levels 1-2>     (%)  =  38.8783
 Diffusion constant           (Bohr^2)  = 5.9715E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1581.139078831638
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1608.109422118856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1614.696851156855
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1621.284280194852
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          16.573893306652
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          64.581690392215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.266030296390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.258233210827
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 112

 Acceptance ratio <level 1>        (%)  =  72.6302
 Acceptance ratio <levels 1-2>     (%)  =  38.7765
 Diffusion constant           (Bohr^2)  = 5.7352E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1584.003180347262
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1611.000855107097
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1759.225734035856
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1907.450612964615
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          16.546561834036
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          64.931757913243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.057845626242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.672649547035
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 113

 Acceptance ratio <level 1>        (%)  =  72.5911
 Acceptance ratio <levels 1-2>     (%)  =  38.6556
 Diffusion constant           (Bohr^2)  = 5.4680E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1586.944038578665
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1613.655541851608
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1611.326406321440
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1608.997270791273
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          16.832733320928
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.063452502164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.702127079119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.471407897883
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 114

 Acceptance ratio <level 1>        (%)  =  72.5060
 Acceptance ratio <levels 1-2>     (%)  =  38.7184
 Diffusion constant           (Bohr^2)  = 5.0962E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1595.395987893900
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1621.950988981322
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1693.117628119867
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1764.284267258412
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          16.989235506449
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.112024458355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -58.225529173056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.102740221150
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 115

 Acceptance ratio <level 1>        (%)  =  72.6525
 Acceptance ratio <levels 1-2>     (%)  =  38.6398
 Diffusion constant           (Bohr^2)  = 5.7806E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1576.753552073290
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1603.480631739749
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1764.185126609472
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1924.889621479195
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          16.817156927411
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          64.745615616721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.601552772750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.673094083440
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 116

 Acceptance ratio <level 1>        (%)  =  72.8330
 Acceptance ratio <levels 1-2>     (%)  =  38.7695
 Diffusion constant           (Bohr^2)  = 5.7639E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1593.693033083663
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1619.958395296391
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1666.992331333505
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1714.026267370620
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          17.278874381143
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.060422494166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.962411168295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.180863055272
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 117

 Acceptance ratio <level 1>        (%)  =  72.8060
 Acceptance ratio <levels 1-2>     (%)  =  38.6133
 Diffusion constant           (Bohr^2)  = 5.4098E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1600.142139527750
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1625.030135790363
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1699.341794599273
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1773.653453408183
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          18.656240331258
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.630150036770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.577126670660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.603216965147
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 118

 Acceptance ratio <level 1>        (%)  =  72.7423
 Acceptance ratio <levels 1-2>     (%)  =  38.5910
 Diffusion constant           (Bohr^2)  = 5.6112E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1578.868110265125
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1604.459063710130
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1695.614601275064
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1786.770138839999
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          17.953283148866
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.676231191444
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.943399992941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.220451950363
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 119

 Acceptance ratio <level 1>        (%)  =  72.7293
 Acceptance ratio <levels 1-2>     (%)  =  38.5468
 Diffusion constant           (Bohr^2)  = 5.4137E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1597.931417042631
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1623.840772936530
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1663.603104409651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1703.365435882773
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          17.634880699972
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.607678409249
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.421488186476
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.448690477199
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 120

 Acceptance ratio <level 1>        (%)  =  72.7934
 Acceptance ratio <levels 1-2>     (%)  =  38.6282
 Diffusion constant           (Bohr^2)  = 5.7173E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1592.253775224311
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1617.535020885077
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1684.292440396362
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1751.049859907648
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          18.262990933105
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.457667196918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.212606331826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.017930068013
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 121

 Acceptance ratio <level 1>        (%)  =  72.8502
 Acceptance ratio <levels 1-2>     (%)  =  38.4980
 Diffusion constant           (Bohr^2)  = 5.9435E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1598.911680167268
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1624.439401750643
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1646.363396794952
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1668.287391839260
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          18.016515010495
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          65.688223270219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.840428950341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.168720690617
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 122

 Acceptance ratio <level 1>        (%)  =  72.6869
 Acceptance ratio <levels 1-2>     (%)  =  38.4654
 Diffusion constant           (Bohr^2)  = 5.9543E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1608.962475168133
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1634.031111614695
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1641.119428950934
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1648.207746287173
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          18.475600147308
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.065304232024
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.347186839381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.757482754665
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 123

 Acceptance ratio <level 1>        (%)  =  72.8195
 Acceptance ratio <levels 1-2>     (%)  =  38.5249
 Diffusion constant           (Bohr^2)  = 5.9353E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1629.835286805218
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1654.453816227040
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1696.026250530134
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1737.598684833228
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          18.925707172049
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.542442013697
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.511465212388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.894730370740
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 124

 Acceptance ratio <level 1>        (%)  =  72.5874
 Acceptance ratio <levels 1-2>     (%)  =  38.4431
 Diffusion constant           (Bohr^2)  = 5.9145E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1645.229720756287
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1669.887226605221
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1732.356629179847
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1794.826031754473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          18.886730744937
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.382174695859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.495993732353
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.000549781431
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 125

 Acceptance ratio <level 1>        (%)  =  72.8767
 Acceptance ratio <levels 1-2>     (%)  =  38.5333
 Diffusion constant           (Bohr^2)  = 5.7889E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1641.467512275636
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1666.400760225454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1659.094833645318
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1651.788907065182
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          18.610988644052
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.209979070775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.819395250826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.220404824103
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 126

 Acceptance ratio <level 1>        (%)  =  72.7028
 Acceptance ratio <levels 1-2>     (%)  =  38.5161
 Diffusion constant           (Bohr^2)  = 5.4068E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1649.289225722392
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1672.771271198271
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1669.565934514650
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1666.360597831028
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.062191117991
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.494831308323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.887668080482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.455027890150
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 127

 Acceptance ratio <level 1>        (%)  =  72.9125
 Acceptance ratio <levels 1-2>     (%)  =  38.5156
 Diffusion constant           (Bohr^2)  = 5.6361E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1657.055073962508
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1680.561545588797
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1721.845737742435
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1763.129929896074
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.037764967582
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.733675045874
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.108063180559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.412153102267
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 128

 Acceptance ratio <level 1>        (%)  =  72.9362
 Acceptance ratio <levels 1-2>     (%)  =  38.5286
 Diffusion constant           (Bohr^2)  = 5.3672E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1661.595907730013
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1684.306315086646
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1743.871758829915
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1803.437202573183
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.833829237238
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.957483318956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.993039685196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.869385603478
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 129

 Acceptance ratio <level 1>        (%)  =  72.8799
 Acceptance ratio <levels 1-2>     (%)  =  38.4542
 Diffusion constant           (Bohr^2)  = 5.3344E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1660.410125038192
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1684.224401748210
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1671.356606212438
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1658.488810676665
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          19.729959883853
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.599800432343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.614854213892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.745013665402
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 130

 Acceptance ratio <level 1>        (%)  =  72.8855
 Acceptance ratio <levels 1-2>     (%)  =  38.5491
 Diffusion constant           (Bohr^2)  = 5.5652E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1650.851142481936
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1675.045441234348
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1724.931866531200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1774.818291828052
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          19.349937841458
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.401694614184
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.573497159462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.521740386737
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 131

 Acceptance ratio <level 1>        (%)  =  72.9874
 Acceptance ratio <levels 1-2>     (%)  =  38.5249
 Diffusion constant           (Bohr^2)  = 5.8537E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1662.387738665718
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1685.136682923969
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1802.056895601409
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1918.977108278848
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.795292335620
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          66.861580216374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.349736725137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.283448844383
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 132

 Acceptance ratio <level 1>        (%)  =  72.7358
 Acceptance ratio <levels 1-2>     (%)  =  38.2836
 Diffusion constant           (Bohr^2)  = 5.3005E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1676.615284782702
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1700.602230069650
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1761.333591529530
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1822.064952989409
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          19.557291306922
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          67.231521592914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.998982986096
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.324752700103
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 133

 Acceptance ratio <level 1>        (%)  =  72.9664
 Acceptance ratio <levels 1-2>     (%)  =  38.3366
 Diffusion constant           (Bohr^2)  = 5.6258E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1691.523285178819
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1714.868165331529
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1838.038623636405
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1961.209081941281
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.199356441161
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          67.723582037235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.320405822888
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.796180226814
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 134

 Acceptance ratio <level 1>        (%)  =  72.8637
 Acceptance ratio <levels 1-2>     (%)  =  38.2143
 Diffusion constant           (Bohr^2)  = 5.4475E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1697.388632035664
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1720.036152408781
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1738.437542121738
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1756.838931834695
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.896716220754
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.128125635734
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.713090005474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.481680590494
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 135

 Acceptance ratio <level 1>        (%)  =  72.8497
 Acceptance ratio <levels 1-2>     (%)  =  38.1324
 Diffusion constant           (Bohr^2)  = 5.5969E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1699.145289113223
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1721.624396886189
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1740.904314648887
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1760.184232411586
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          21.065128820905
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.386912374150
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.786386449966
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.464602896721
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 136

 Acceptance ratio <level 1>        (%)  =  72.7358
 Acceptance ratio <levels 1-2>     (%)  =  37.9743
 Diffusion constant           (Bohr^2)  = 5.7119E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1711.462577724428
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1734.681016152872
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1739.810075249761
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1744.939134346648
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.325798165427
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.078826423686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.005912809336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.252884551077
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 137

 Acceptance ratio <level 1>        (%)  =  72.8390
 Acceptance ratio <levels 1-2>     (%)  =  38.1696
 Diffusion constant           (Bohr^2)  = 5.7761E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1708.419880249368
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1732.027526111367
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1792.710891839418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1853.394257567470
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          19.936590731871
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          67.876825740543
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.942522215707
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.002287207036
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 138

 Acceptance ratio <level 1>        (%)  =  72.8730
 Acceptance ratio <levels 1-2>     (%)  =  38.1483
 Diffusion constant           (Bohr^2)  = 5.6238E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1698.682555651417
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1721.187278615673
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1761.114069907371
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1801.040861199068
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          21.039513629614
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          67.799270308550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.502434767629
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.742678088693
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 139

 Acceptance ratio <level 1>        (%)  =  72.7744
 Acceptance ratio <levels 1-2>     (%)  =  38.0432
 Diffusion constant           (Bohr^2)  = 5.3103E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1700.694687603498
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1723.776902609686
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1691.938651085790
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1660.100399561893
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.462021587682
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.436833979665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.092237771403
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.117425379420
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 140

 Acceptance ratio <level 1>        (%)  =  72.9622
 Acceptance ratio <levels 1-2>     (%)  =  38.1259
 Diffusion constant           (Bohr^2)  = 5.5518E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1701.416176689050
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1724.214095968117
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1737.834798244521
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1751.455500520924
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.746317314803
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.536047274477
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.092516417480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.302786457806
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 141

 Acceptance ratio <level 1>        (%)  =  72.7762
 Acceptance ratio <levels 1-2>     (%)  =  37.9706
 Diffusion constant           (Bohr^2)  = 5.8560E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1698.454812525902
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1720.771111672354
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1836.955862388488
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1953.140613104623
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          21.227937447419
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.622867476841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -57.318688330785
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.923758301363
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 142

 Acceptance ratio <level 1>        (%)  =  72.9181
 Acceptance ratio <levels 1-2>     (%)  =  38.1106
 Diffusion constant           (Bohr^2)  = 5.6319E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1713.407838519339
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1734.885806212378
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1701.240812494096
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1667.595818775814
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          22.066268900831
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.686083677554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.306390546420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.686575769696
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 143

 Acceptance ratio <level 1>        (%)  =  72.7116
 Acceptance ratio <levels 1-2>     (%)  =  37.8832
 Diffusion constant           (Bohr^2)  = 5.1944E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1704.894805693076
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1727.579951380860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1744.124431494870
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1760.668911608880
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          20.859090906087
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.502809206457
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.794231240912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.150512940541
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 144

 Acceptance ratio <level 1>        (%)  =  72.9734
 Acceptance ratio <levels 1-2>     (%)  =  38.1278
 Diffusion constant           (Bohr^2)  = 5.6493E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1709.027715839795
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1729.752551762729
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1759.491645279442
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1789.230738796156
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          22.819400670936
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          68.628403253919
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.811525229256
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.002522646273
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 145

 Acceptance ratio <level 1>        (%)  =  72.9195
 Acceptance ratio <levels 1-2>     (%)  =  38.0060
 Diffusion constant           (Bohr^2)  = 5.3842E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1714.444862134807
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1734.908181225674
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1850.192798995251
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1965.477416764828
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.080917503004
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.182172454786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.880916643090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.779661691308
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 146

 Acceptance ratio <level 1>        (%)  =  73.0804
 Acceptance ratio <levels 1-2>     (%)  =  37.9674
 Diffusion constant           (Bohr^2)  = 5.4464E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1719.855250443073
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1740.534101836632
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1797.143922656948
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1853.753743477263
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          22.865385200311
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.310090175989
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.551667655801
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.106962680124
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 147

 Acceptance ratio <level 1>        (%)  =  73.0134
 Acceptance ratio <levels 1-2>     (%)  =  37.9385
 Diffusion constant           (Bohr^2)  = 5.4652E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1723.563753188865
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1743.447598027422
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1802.130676283457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1860.813754539492
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.660391755314
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.545010181831
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.066609690079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          10.181991263561
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 148

 Acceptance ratio <level 1>        (%)  =  72.9236
 Acceptance ratio <levels 1-2>     (%)  =  37.8339
 Diffusion constant           (Bohr^2)  = 5.8118E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1723.987692744520
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1743.965534184046
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1722.273171918132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1700.580809652218
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.566395154344
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.503603871880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.865890513783
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.928681796247
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 149

 Acceptance ratio <level 1>        (%)  =  73.0487
 Acceptance ratio <levels 1-2>     (%)  =  37.9069
 Diffusion constant           (Bohr^2)  = 5.7211E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1709.653006965475
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1730.534381745810
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1768.473569295802
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1806.412756845792
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          22.662861813536
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.388465515515
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.327336493820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.601732791841
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 150

 Acceptance ratio <level 1>        (%)  =  72.7283
 Acceptance ratio <levels 1-2>     (%)  =  37.7079
 Diffusion constant           (Bohr^2)  = 5.0124E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1723.327992330155
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1743.578965233478
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1781.215278453999
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1818.851591674519
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.293263690548
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.952691787868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.284694064219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.625265966898
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 151

 Acceptance ratio <level 1>        (%)  =  72.8506
 Acceptance ratio <levels 1-2>     (%)  =  37.8753
 Diffusion constant           (Bohr^2)  = 6.1361E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1718.827915344377
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1740.073211571372
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1756.480712191477
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1772.888212811582
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          22.298940366875
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.778596601257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.069055888411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.589399654029
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 152

 Acceptance ratio <level 1>        (%)  =  72.7158
 Acceptance ratio <levels 1-2>     (%)  =  37.7906
 Diffusion constant           (Bohr^2)  = 5.5794E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1735.616752625868
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1756.360448594437
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1762.560524869088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1768.760601143738
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          22.800540625302
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.976139938796
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.179818988664
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.004219675169
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 153

 Acceptance ratio <level 1>        (%)  =  72.9111
 Acceptance ratio <levels 1-2>     (%)  =  37.7023
 Diffusion constant           (Bohr^2)  = 4.9699E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1745.888638469897
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1765.741080751018
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1803.843415922795
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1841.945751094571
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.691794312749
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          69.876720918884
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.750120447701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.565193841567
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 154

 Acceptance ratio <level 1>        (%)  =  72.9302
 Acceptance ratio <levels 1-2>     (%)  =  37.8423
 Diffusion constant           (Bohr^2)  = 5.4984E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1754.945232237122
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1774.494147114011
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1837.619883007209
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1900.745618900407
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.995321716983
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          70.374154525078
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.927572344814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.548739536718
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 155

 Acceptance ratio <level 1>        (%)  =  72.9488
 Acceptance ratio <levels 1-2>     (%)  =  37.7716
 Diffusion constant           (Bohr^2)  = 5.3357E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1753.237035834708
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1772.527520521982
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1890.754469892945
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2008.981419263907
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          24.253751906596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          70.152754077218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.167634021476
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.268631850854
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 156

 Acceptance ratio <level 1>        (%)  =  72.9204
 Acceptance ratio <levels 1-2>     (%)  =  37.7776
 Diffusion constant           (Bohr^2)  = 5.6794E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1765.328275765683
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1785.746608746737
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2176.758552957125
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2567.770497167512
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.125903612817
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          70.986789804559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.279380966213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.418494774470
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 157

 Acceptance ratio <level 1>        (%)  =  73.0743
 Acceptance ratio <levels 1-2>     (%)  =  37.8706
 Diffusion constant           (Bohr^2)  = 6.0431E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1767.533243030174
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1787.457753038566
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1775.412304978393
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1763.366856918220
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.619726585479
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          70.886386345583
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.333982791550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.067323031447
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 158

 Acceptance ratio <level 1>        (%)  =  72.9143
 Acceptance ratio <levels 1-2>     (%)  =  37.6228
 Diffusion constant           (Bohr^2)  = 5.2854E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1771.801516427779
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1792.346948050467
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1866.142744328756
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1939.938540607045
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          22.998804971183
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          71.261785288542
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.046824480461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.783844163102
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 159

 Acceptance ratio <level 1>        (%)  =  72.9557
 Acceptance ratio <levels 1-2>     (%)  =  37.6567
 Diffusion constant           (Bohr^2)  = 5.4801E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1755.540096905222
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1775.792629176076
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1884.651458049865
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1993.510286923653
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          23.291704323016
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          70.863057539556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.185863238979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.614510022439
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 160

 Acceptance ratio <level 1>        (%)  =  72.9697
 Acceptance ratio <levels 1-2>     (%)  =  37.6609
 Diffusion constant           (Bohr^2)  = 5.5933E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1764.522123086647
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1783.657886824419
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1787.183165958467
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1790.708445092514
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          24.408472856098
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          71.272112429314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.024107800419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.160468227204
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 161

 Acceptance ratio <level 1>        (%)  =  72.9097
 Acceptance ratio <levels 1-2>     (%)  =  37.6274
 Diffusion constant           (Bohr^2)  = 5.4834E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1760.611060211128
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1779.645034162504
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2267.929006469799
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2756.212978777094
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          24.510262642494
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          70.801487809258
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.693003572923
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.401778406159
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 162

 Acceptance ratio <level 1>        (%)  =  72.7781
 Acceptance ratio <levels 1-2>     (%)  =  37.3670
 Diffusion constant           (Bohr^2)  = 5.2126E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1763.933848614748
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1782.595835008061
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1932.725855784009
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2082.855876559956
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          24.882250200557
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          70.946729621827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.934597708001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.870118286731
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 163

 Acceptance ratio <level 1>        (%)  =  73.0715
 Acceptance ratio <levels 1-2>     (%)  =  37.6125
 Diffusion constant           (Bohr^2)  = 6.1326E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1747.995334339595
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1767.227227340634
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1799.705414077397
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1832.183600814160
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          24.312343592832
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          71.144296558795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.161092549148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.329139583185
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 164

 Acceptance ratio <level 1>        (%)  =  73.0557
 Acceptance ratio <levels 1-2>     (%)  =  37.5502
 Diffusion constant           (Bohr^2)  = 6.0242E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1752.225066066994
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1770.579420240985
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1898.865125684527
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2027.150831128069
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          25.189882419880
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          71.400160523262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.704425746134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.494147642752
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 165

 Acceptance ratio <level 1>        (%)  =  72.9878
 Acceptance ratio <levels 1-2>     (%)  =  37.5512
 Diffusion constant           (Bohr^2)  = 5.8520E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1763.328480023441
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1781.862081731920
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1846.826967189896
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1911.791852647872
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          25.010634885392
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          71.307380166791
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.570054767832
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.273309486433
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 166

 Acceptance ratio <level 1>        (%)  =  73.0208
 Acceptance ratio <levels 1-2>     (%)  =  37.6032
 Diffusion constant           (Bohr^2)  = 6.0916E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1771.997819450027
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1789.969165262450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1909.200284086325
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2028.431402910200
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          25.572890781447
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.220505314772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.644885057429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.997270524105
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 167

 Acceptance ratio <level 1>        (%)  =  73.1929
 Acceptance ratio <levels 1-2>     (%)  =  37.5860
 Diffusion constant           (Bohr^2)  = 5.3988E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1772.734953798288
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1789.677706402694
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1977.653096321393
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2165.628486240092
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          26.601483989464
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.581113021603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.641910265731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.662281233593
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 168

 Acceptance ratio <level 1>        (%)  =  73.0720
 Acceptance ratio <levels 1-2>     (%)  =  37.4409
 Diffusion constant           (Bohr^2)  = 5.8344E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1791.671557369431
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1809.503998267316
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1940.821215505813
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2072.138432744310
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          25.711795695986
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.563637785713
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.209102881742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.357260792015
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 169

 Acceptance ratio <level 1>        (%)  =  72.9692
 Acceptance ratio <levels 1-2>     (%)  =  37.4814
 Diffusion constant           (Bohr^2)  = 5.8418E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1784.030069458086
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1801.318765155094
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1869.199865022076
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1937.080964889056
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          26.255540896863
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.187381544588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.401024773294
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.469184125569
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 170

 Acceptance ratio <level 1>        (%)  =  73.0645
 Acceptance ratio <levels 1-2>     (%)  =  37.5084
 Diffusion constant           (Bohr^2)  = 5.4811E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1776.654826933810
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1795.881678082973
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1838.924156142338
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1881.966634201704
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          24.317385444708
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.177089292338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.446579082359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.586875234730
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 171

 Acceptance ratio <level 1>        (%)  =  72.8892
 Acceptance ratio <levels 1-2>     (%)  =  37.2968
 Diffusion constant           (Bohr^2)  = 5.3356E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1789.124387168450
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1807.014650052903
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1984.915375455762
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2162.816100858621
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          25.653973709417
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.681543606233
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.970515690202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.942945793386
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 172

 Acceptance ratio <level 1>        (%)  =  72.9218
 Acceptance ratio <levels 1-2>     (%)  =  37.3368
 Diffusion constant           (Bohr^2)  = 5.7533E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1798.721251161716
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1816.832068243917
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1844.067648800013
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1871.303229356109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          25.433419511670
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.559079904687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -56.243779286583
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.118118893566
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 173

 Acceptance ratio <level 1>        (%)  =  73.0752
 Acceptance ratio <levels 1-2>     (%)  =  37.5051
 Diffusion constant           (Bohr^2)  = 5.7016E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1800.699287687620
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1818.081826345661
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1807.946160959287
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1797.810495572912
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          26.161697935829
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          72.832946582468
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.171746449683
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.500497803044
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 174

 Acceptance ratio <level 1>        (%)  =  73.0729
 Acceptance ratio <levels 1-2>     (%)  =  37.2982
 Diffusion constant           (Bohr^2)  = 5.9263E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1817.017881536930
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1834.487733349273
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1905.389808693738
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1976.291884038204
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          26.074384781528
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.339247274397
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.816975694133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.552113201264
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 175

 Acceptance ratio <level 1>        (%)  =  73.0845
 Acceptance ratio <levels 1-2>     (%)  =  37.2884
 Diffusion constant           (Bohr^2)  = 5.4478E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1831.552762009828
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1848.253260610663
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1913.626885161093
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1979.000509711522
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          26.843737993035
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.145531179428
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.766700861156
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.464907674763
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 176

 Acceptance ratio <level 1>        (%)  =  73.0752
 Acceptance ratio <levels 1-2>     (%)  =  37.2382
 Diffusion constant           (Bohr^2)  = 5.8685E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1850.401769612288
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1866.499661854619
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1868.431353580914
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1870.363045307209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.446344351540
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.745445799499
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.648400341688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.349298893729
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 177

 Acceptance ratio <level 1>        (%)  =  73.0380
 Acceptance ratio <levels 1-2>     (%)  =  37.2368
 Diffusion constant           (Bohr^2)  = 5.4126E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1839.340074684660
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1855.183021263002
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1805.229704845501
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1755.276388428000
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.701290015529
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.498239665323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.167747713977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.370798064184
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 178

 Acceptance ratio <level 1>        (%)  =  73.0701
 Acceptance ratio <levels 1-2>     (%)  =  37.1828
 Diffusion constant           (Bohr^2)  = 5.5952E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1841.178543802392
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1857.281766029578
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1868.560028508837
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1879.838290988096
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.441014366684
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.331007450727
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.040774867274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.150781783230
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 179

 Acceptance ratio <level 1>        (%)  =  73.1157
 Acceptance ratio <levels 1-2>     (%)  =  37.2526
 Diffusion constant           (Bohr^2)  = 5.0926E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1832.365280324506
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1849.247485563800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1839.012432331059
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1828.777379098317
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          26.662031354577
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.339412606687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.244537146910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.567155894800
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 180

 Acceptance ratio <level 1>        (%)  =  73.0845
 Acceptance ratio <levels 1-2>     (%)  =  37.1717
 Diffusion constant           (Bohr^2)  = 5.5040E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1837.167038822254
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1853.661476578422
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1826.128876892811
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1798.596277207200
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.049798837703
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.320909898549
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.041980710949
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.770869650103
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 181

 Acceptance ratio <level 1>        (%)  =  73.2036
 Acceptance ratio <levels 1-2>     (%)  =  37.2986
 Diffusion constant           (Bohr^2)  = 5.2015E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1831.659568746690
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1846.973048853623
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1850.020880190466
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1853.068711527309
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.230756486938
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.056998208769
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.008257979936
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.182016258104
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 182

 Acceptance ratio <level 1>        (%)  =  72.8534
 Acceptance ratio <levels 1-2>     (%)  =  37.0313
 Diffusion constant           (Bohr^2)  = 5.4258E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1828.523740694256
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1843.982179866771
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1896.212830084721
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1948.443480302673
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.085797421356
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.087572087043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.735448611426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.733673945739
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 183

 Acceptance ratio <level 1>        (%)  =  73.2538
 Acceptance ratio <levels 1-2>     (%)  =  37.2261
 Diffusion constant           (Bohr^2)  = 5.0016E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1852.120078386616
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1867.266146967226
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1898.484233153006
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1929.702319338786
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.398168013261
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.083782289437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.294088359874
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.608474083698
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 184

 Acceptance ratio <level 1>        (%)  =  73.0957
 Acceptance ratio <levels 1-2>     (%)  =  37.1722
 Diffusion constant           (Bohr^2)  = 5.1887E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1846.444739639101
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1862.513898124588
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1958.482873105081
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2054.451848085574
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.475078108385
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.679670165940
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.386666001813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.182073944257
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 185

 Acceptance ratio <level 1>        (%)  =  73.0073
 Acceptance ratio <levels 1-2>     (%)  =  37.0736
 Diffusion constant           (Bohr^2)  = 5.8452E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1861.175783727484
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1877.604487307986
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1831.889025535071
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1786.173563762157
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.115533013368
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.873849341168
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.305586222438
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.547269894637
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 186

 Acceptance ratio <level 1>        (%)  =  72.9618
 Acceptance ratio <levels 1-2>     (%)  =  36.9992
 Diffusion constant           (Bohr^2)  = 5.4115E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1851.048610467627
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1866.603492465294
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1857.103641639651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1847.603790814008
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.989354596204
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.033307834051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.664183847159
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.620230609311
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 187

 Acceptance ratio <level 1>        (%)  =  73.0125
 Acceptance ratio <levels 1-2>     (%)  =  36.9001
 Diffusion constant           (Bohr^2)  = 5.3507E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1841.672128871164
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1856.626805935282
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1856.837944255232
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1857.049082575183
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.589559529752
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.634192826270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.749641996825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.705008700307
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 188

 Acceptance ratio <level 1>        (%)  =  73.1803
 Acceptance ratio <levels 1-2>     (%)  =  37.2242
 Diffusion constant           (Bohr^2)  = 5.7651E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1839.090377097993
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1853.625129221227
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1844.379950924679
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1835.134772628131
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          29.009484470637
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.470041351087
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.497301424340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.036744543890
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 189

 Acceptance ratio <level 1>        (%)  =  72.9948
 Acceptance ratio <levels 1-2>     (%)  =  37.0619
 Diffusion constant           (Bohr^2)  = 5.1067E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1851.066556079841
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1867.056484712951
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1912.105337377650
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1957.154190042349
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.554307960761
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          73.874481178296
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.057615575360
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.737442357825
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 190

 Acceptance ratio <level 1>        (%)  =  73.0222
 Acceptance ratio <levels 1-2>     (%)  =  37.0136
 Diffusion constant           (Bohr^2)  = 5.5428E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1840.679826446914
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1856.440308078862
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1822.180191908381
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1787.920075737900
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.783754961923
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.069573971693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.215113848842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.929294839072
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 191

 Acceptance ratio <level 1>        (%)  =  73.2403
 Acceptance ratio <levels 1-2>     (%)  =  37.1010
 Diffusion constant           (Bohr^2)  = 5.6034E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1851.584538500870
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1866.604970580733
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1944.291231447968
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2021.977492315203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.523804514007
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.656372616805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.795592484019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.663024381221
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 192

 Acceptance ratio <level 1>        (%)  =  73.2473
 Acceptance ratio <levels 1-2>     (%)  =  37.1484
 Diffusion constant           (Bohr^2)  = 5.1994E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1852.763575004504
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1867.832772624634
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1940.821026272168
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2013.809279919701
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.475038973740
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.434188335091
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.148198428662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.189049067311
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 193

 Acceptance ratio <level 1>        (%)  =  73.1441
 Acceptance ratio <levels 1-2>     (%)  =  37.0345
 Diffusion constant           (Bohr^2)  = 5.3896E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1866.669735137169
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1881.273252833029
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1854.802021325598
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1828.330789818168
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.940718898011
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.665478700139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.936515635577
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.211755833449
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 194

 Acceptance ratio <level 1>        (%)  =  73.0022
 Acceptance ratio <levels 1-2>     (%)  =  36.9555
 Diffusion constant           (Bohr^2)  = 5.4921E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1870.057433158649
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1884.680818605907
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1997.608435536411
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2110.536052466916
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.920851146614
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.488340450388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.989061660072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.421572356297
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 195

 Acceptance ratio <level 1>        (%)  =  73.1124
 Acceptance ratio <levels 1-2>     (%)  =  36.9299
 Diffusion constant           (Bohr^2)  = 5.4027E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1865.377913114518
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1881.193853732620
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1901.089986782357
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1920.986119832094
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.728295975769
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.865666875896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.658930694665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.521559794539
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 196

 Acceptance ratio <level 1>        (%)  =  72.9055
 Acceptance ratio <levels 1-2>     (%)  =  36.8341
 Diffusion constant           (Bohr^2)  = 5.1608E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1863.344499160419
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1878.974073672863
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1950.899997129894
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2022.825920586924
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.914662081426
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          75.007730253969
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.329618747399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.236550574856
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 197

 Acceptance ratio <level 1>        (%)  =  73.0813
 Acceptance ratio <levels 1-2>     (%)  =  36.8364
 Diffusion constant           (Bohr^2)  = 5.6415E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1865.590070480557
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1880.725490580992
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1883.965273664014
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1887.205056747035
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.408816493435
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          75.277761982821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.757101397036
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.888155907650
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 198

 Acceptance ratio <level 1>        (%)  =  72.9757
 Acceptance ratio <levels 1-2>     (%)  =  36.8001
 Diffusion constant           (Bohr^2)  = 5.1751E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1856.498050064815
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1872.054483020677
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1844.024704494681
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1815.994925968685
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          27.987803638009
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          75.032126358770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.108973235902
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.064650515141
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 199

 Acceptance ratio <level 1>        (%)  =  72.9855
 Acceptance ratio <levels 1-2>     (%)  =  36.8504
 Diffusion constant           (Bohr^2)  = 5.2473E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1851.713287920711
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1866.780909466648
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1866.478757577019
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1866.176605687391
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.476615047934
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.600584145092
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.478761084897
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.354791987739
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 200

 Acceptance ratio <level 1>        (%)  =  73.1185
 Acceptance ratio <levels 1-2>     (%)  =  36.9020
 Diffusion constant           (Bohr^2)  = 5.6519E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1860.249265593726
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1875.247574837164
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1860.457289169640
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1845.667003502115
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.545927350432
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          74.902521169574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.709498078411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.352904259269
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 201

 Acceptance ratio <level 1>        (%)  =  73.2320
 Acceptance ratio <levels 1-2>     (%)  =  36.8471
 Diffusion constant           (Bohr^2)  = 5.3633E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1869.498638560970
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1883.522983805086
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1901.563770014504
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1919.604556223921
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          29.519891349754
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          75.199395868060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.159558019999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.480053501693
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 202

 Acceptance ratio <level 1>        (%)  =  73.1571
 Acceptance ratio <levels 1-2>     (%)  =  36.7178
 Diffusion constant           (Bohr^2)  = 5.4212E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1895.928879078755
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1910.674288358271
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1947.608143906617
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1984.541999454962
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          28.798827314354
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          75.471035496375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.428990865702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.756782683682
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 203

 Acceptance ratio <level 1>        (%)  =  73.1004
 Acceptance ratio <levels 1-2>     (%)  =  36.7271
 Diffusion constant           (Bohr^2)  = 5.7098E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1891.194799118034
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1905.033284178725
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1936.977188635278
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1968.921093091831
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          29.705751533179
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          75.644073351325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.309796085892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.371474267746
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 204

 Acceptance ratio <level 1>        (%)  =  73.1775
 Acceptance ratio <levels 1-2>     (%)  =  36.8234
 Diffusion constant           (Bohr^2)  = 5.5451E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1893.178684951639
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1906.668927277814
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1904.368906586767
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1902.068885895721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          30.053994267696
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          75.967304092274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.022341391482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.109031566903
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 205

 Acceptance ratio <level 1>        (%)  =  73.1273
 Acceptance ratio <levels 1-2>     (%)  =  36.7146
 Diffusion constant           (Bohr^2)  = 5.6464E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1906.950295211249
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1919.693634044294
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1877.258371161626
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1834.823108278958
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          30.800897760825
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          76.402165012899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.749328993225
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.148061741151
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 206

 Acceptance ratio <level 1>        (%)  =  73.1031
 Acceptance ratio <levels 1-2>     (%)  =  36.6857
 Diffusion constant           (Bohr^2)  = 4.9525E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1900.741161748819
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1913.701501830119
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1999.429686460538
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2085.157871090958
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          30.583896512571
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          76.207698200341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.314113998732
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.690312310962
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 207

 Acceptance ratio <level 1>        (%)  =  73.3301
 Acceptance ratio <levels 1-2>     (%)  =  36.8927
 Diffusion constant           (Bohr^2)  = 5.5116E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1913.394498279706
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1927.247508672345
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2155.014080044448
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2382.780651416550
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          29.691226201231
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          76.537064705925
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.361165078617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.515326573923
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 208

 Acceptance ratio <level 1>        (%)  =  73.2957
 Acceptance ratio <levels 1-2>     (%)  =  36.7480
 Diffusion constant           (Bohr^2)  = 5.5313E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1925.126369421954
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1937.900704079555
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1964.026013187603
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1990.151322295650
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          30.769901936269
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          76.327055742982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.394433502140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.837279695428
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 209

 Acceptance ratio <level 1>        (%)  =  73.2152
 Acceptance ratio <levels 1-2>     (%)  =  36.7220
 Diffusion constant           (Bohr^2)  = 5.2188E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1928.527741213919
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1940.755495276888
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1983.599646615137
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2026.443797953387
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          31.316482530902
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          76.818295002967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.622086270971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.120273798906
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 210

 Acceptance ratio <level 1>        (%)  =  73.2613
 Acceptance ratio <levels 1-2>     (%)  =  36.7034
 Diffusion constant           (Bohr^2)  = 5.7048E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1934.231636996413
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1945.692030632247
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1915.206956958270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1884.721883284293
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          32.083842958036
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          76.567361258737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.216835390092
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.733317089391
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 211

 Acceptance ratio <level 1>        (%)  =  73.4082
 Acceptance ratio <levels 1-2>     (%)  =  36.7829
 Diffusion constant           (Bohr^2)  = 5.5893E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1938.489459225111
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1948.760423960079
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1918.088585122000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1887.416746283921
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          33.273271858904
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          77.112817520215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.202862210387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.363316549075
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 212

 Acceptance ratio <level 1>        (%)  =  73.2375
 Acceptance ratio <levels 1-2>     (%)  =  36.7476
 Diffusion constant           (Bohr^2)  = 5.7957E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1930.093909328740
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1942.366917151188
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1949.509096327857
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1956.651275504526
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          31.271228771423
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          77.204051975573
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.649201391416
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.716378187266
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 213

 Acceptance ratio <level 1>        (%)  =  73.2361
 Acceptance ratio <levels 1-2>     (%)  =  36.7653
 Diffusion constant           (Bohr^2)  = 5.5509E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1926.916704683086
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1939.094841679860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1876.024267659847
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1812.953693639834
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          31.366099597097
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          77.344422589740
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.634265323905
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.655942331261
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 214

 Acceptance ratio <level 1>        (%)  =  73.3315
 Acceptance ratio <levels 1-2>     (%)  =  36.7299
 Diffusion constant           (Bohr^2)  = 5.0024E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1927.703482776302
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1939.259341828817
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1888.446820332035
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1837.634298835252
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          31.988377541356
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          77.555494252308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.236143231158
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.669026520206
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 215

 Acceptance ratio <level 1>        (%)  =  73.2975
 Acceptance ratio <levels 1-2>     (%)  =  36.6262
 Diffusion constant           (Bohr^2)  = 5.3739E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1938.044220924116
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1948.815826012520
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1886.914327531897
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1825.012829051274
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          32.772631505466
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          77.647556483994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.132084973219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.257159994691
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 216

 Acceptance ratio <level 1>        (%)  =  73.3682
 Acceptance ratio <levels 1-2>     (%)  =  36.7299
 Diffusion constant           (Bohr^2)  = 5.7632E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1948.281433792020
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1960.462576670190
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1967.764403896932
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1975.066231123674
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          31.363093715701
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          77.961416160005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -55.370806120390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.772483676086
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 217

 Acceptance ratio <level 1>        (%)  =  73.2343
 Acceptance ratio <levels 1-2>     (%)  =  36.5816
 Diffusion constant           (Bohr^2)  = 5.3852E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1952.557475126379
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1964.402745450159
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1887.027990476212
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1809.653235502266
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          31.698966270091
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.046701652112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.543903841487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.196168459466
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 218

 Acceptance ratio <level 1>        (%)  =  73.2287
 Acceptance ratio <levels 1-2>     (%)  =  36.4788
 Diffusion constant           (Bohr^2)  = 5.7247E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1970.370620445514
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1980.844825837975
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2003.147114459629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2025.449403081283
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          33.070031201410
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.576477290361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.778669136936
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.272223047986
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 219

 Acceptance ratio <level 1>        (%)  =  73.3291
 Acceptance ratio <levels 1-2>     (%)  =  36.5695
 Diffusion constant           (Bohr^2)  = 5.4233E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1973.756042950284
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1984.388910571780
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2007.206561173079
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2030.024211774378
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          32.911368972375
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.768736602242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.815035603015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.957667973147
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 220

 Acceptance ratio <level 1>        (%)  =  73.3766
 Acceptance ratio <levels 1-2>     (%)  =  36.5630
 Diffusion constant           (Bohr^2)  = 5.1852E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1983.519966617344
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1994.146378507492
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2183.029625705517
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2371.912872903541
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          32.917824703722
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.763175403417
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.325843338393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.480492638699
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 221

 Acceptance ratio <level 1>        (%)  =  73.3477
 Acceptance ratio <levels 1-2>     (%)  =  36.5007
 Diffusion constant           (Bohr^2)  = 5.1724E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1991.063237508581
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2001.066401966815
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2435.625254347245
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2870.184106727674
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          33.541072135637
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.948195404988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.429413765774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.022290496423
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 222

 Acceptance ratio <level 1>        (%)  =  73.2203
 Acceptance ratio <levels 1-2>     (%)  =  36.4225
 Diffusion constant           (Bohr^2)  = 5.3179E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1993.329517493284
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2002.083850649594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1967.546367959966
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1933.008885270338
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.789903437561
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.999195707338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.971742885435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.762450615657
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 223

 Acceptance ratio <level 1>        (%)  =  73.3831
 Acceptance ratio <levels 1-2>     (%)  =  36.4318
 Diffusion constant           (Bohr^2)  = 5.4001E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2010.096838998722
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2019.786802091539
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2029.855024581861
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2039.923247072184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          33.854273501053
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.298477976669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.079465408529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.635260932913
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 224

 Acceptance ratio <level 1>        (%)  =  73.5231
 Acceptance ratio <levels 1-2>     (%)  =  36.5011
 Diffusion constant           (Bohr^2)  = 5.4302E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2006.203267414996
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2014.305593957350
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1999.557112900237
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1984.808631843124
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.441910051517
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.379477837370
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.390970575509
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.453402789656
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 225

 Acceptance ratio <level 1>        (%)  =  73.3836
 Acceptance ratio <levels 1-2>     (%)  =  36.3839
 Diffusion constant           (Bohr^2)  = 5.4394E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2001.076755192642
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2010.209050765432
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1978.328927230547
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1946.448803695662
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.411941021081
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.461430305443
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.737465316708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.687976032345
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 226

 Acceptance ratio <level 1>        (%)  =  73.4096
 Acceptance ratio <levels 1-2>     (%)  =  36.5392
 Diffusion constant           (Bohr^2)  = 5.0384E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1987.238676127884
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1996.329160517671
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1957.381429662681
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1918.433698807690
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.453752204084
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.110325809869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.295742267063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.639168661277
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 227

 Acceptance ratio <level 1>        (%)  =  73.4696
 Acceptance ratio <levels 1-2>     (%)  =  36.5002
 Diffusion constant           (Bohr^2)  = 5.4339E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2000.677173454711
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2009.386229842279
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2015.831456027041
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2022.276682211801
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.835180206302
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.366398125131
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.819675308599
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.288457389771
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 228

 Acceptance ratio <level 1>        (%)  =  73.4645
 Acceptance ratio <levels 1-2>     (%)  =  36.5839
 Diffusion constant           (Bohr^2)  = 5.5800E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1994.330719454893
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2003.784085358021
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2056.013764919069
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2108.243444480117
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.090870690742
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.238273757463
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.305387988465
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.157984921744
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 229

 Acceptance ratio <level 1>        (%)  =  73.4873
 Acceptance ratio <levels 1-2>     (%)  =  36.3900
 Diffusion constant           (Bohr^2)  = 5.1139E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1997.546529116221
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2005.982399604617
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1972.905181088088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1939.827962571558
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.108366105475
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.864599772090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.000647066375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.244413399760
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 230

 Acceptance ratio <level 1>        (%)  =  73.4905
 Acceptance ratio <levels 1-2>     (%)  =  36.5774
 Diffusion constant           (Bohr^2)  = 5.9859E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1976.396732318045
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1984.794139445803
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1947.169782518224
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1909.545425590645
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.146829466113
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.047524472935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.288988327655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.388293320833
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 231

 Acceptance ratio <level 1>        (%)  =  73.4933
 Acceptance ratio <levels 1-2>     (%)  =  36.4360
 Diffusion constant           (Bohr^2)  = 5.2028E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1978.928912732987
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1987.984735724256
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1906.086076537965
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1824.187417351675
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.488413602602
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.998858168284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.463190711511
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.952746145829
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 232

 Acceptance ratio <level 1>        (%)  =  73.4268
 Acceptance ratio <levels 1-2>     (%)  =  36.3342
 Diffusion constant           (Bohr^2)  = 5.2691E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1982.190185229349
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1991.399576713463
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1945.251809632877
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1899.104042552290
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.334845109757
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.039543351019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.511139412430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.806441171167
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 233

 Acceptance ratio <level 1>        (%)  =  73.4403
 Acceptance ratio <levels 1-2>     (%)  =  36.4421
 Diffusion constant           (Bohr^2)  = 5.5097E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1980.512604706426
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1989.261357221951
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1957.199720512665
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1925.138083803379
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.795484078346
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.016784134046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.605484395793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.384184340093
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 234

 Acceptance ratio <level 1>        (%)  =  73.4566
 Acceptance ratio <levels 1-2>     (%)  =  36.4379
 Diffusion constant           (Bohr^2)  = 5.1747E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1978.113499431377
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1987.177009594503
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2079.388720653192
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2171.600431711880
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.480726430744
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.991166850882
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.286635990271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.776195570134
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 235

 Acceptance ratio <level 1>        (%)  =  73.3910
 Acceptance ratio <levels 1-2>     (%)  =  36.3635
 Diffusion constant           (Bohr^2)  = 5.1782E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1972.822594574089
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1981.542281930118
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2001.131364930455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2020.720447930792
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.824549237841
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.859064994924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.000961078582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.966445321499
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 236

 Acceptance ratio <level 1>        (%)  =  73.4142
 Acceptance ratio <levels 1-2>     (%)  =  36.3053
 Diffusion constant           (Bohr^2)  = 5.1166E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1972.769803186377
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1983.494983003990
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2062.761612125085
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2142.028241246180
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          32.819056776257
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.970288028281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.537219113813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.385987861789
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 237

 Acceptance ratio <level 1>        (%)  =  73.3496
 Acceptance ratio <levels 1-2>     (%)  =  36.2681
 Diffusion constant           (Bohr^2)  = 5.1530E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1989.334576678647
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1998.918087038160
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1999.238453930438
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1999.558820822716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          33.960726234358
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.754174732454
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -54.587784303384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.794335805288
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 238

 Acceptance ratio <level 1>        (%)  =  73.2910
 Acceptance ratio <levels 1-2>     (%)  =  36.2212
 Diffusion constant           (Bohr^2)  = 5.0949E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1980.711181982661
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1989.623833865782
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1980.534584330381
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1971.445334794980
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.631584710750
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.200828936308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.655003106189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.085758880631
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 239

 Acceptance ratio <level 1>        (%)  =  73.3733
 Acceptance ratio <levels 1-2>     (%)  =  36.3016
 Diffusion constant           (Bohr^2)  = 5.3281E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1979.303967591663
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1988.322568456872
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1922.455370799949
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1856.588173143026
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.525635728662
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.108500131374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.881586672961
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.298722270249
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 240

 Acceptance ratio <level 1>        (%)  =  73.2361
 Acceptance ratio <levels 1-2>     (%)  =  36.2193
 Diffusion constant           (Bohr^2)  = 5.0942E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1964.617639181597
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1974.092309268392
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2257.650875507369
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2541.209441746347
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.069566507075
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.978395660089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.581763376426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.672934223412
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 241

 Acceptance ratio <level 1>        (%)  =  73.5156
 Acceptance ratio <levels 1-2>     (%)  =  36.3932
 Diffusion constant           (Bohr^2)  = 5.4217E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1984.141782530180
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1991.995072438872
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2040.024354486499
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2088.053636534127
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.690946685179
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.616900050825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.527202963161
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.601249597514
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 242

 Acceptance ratio <level 1>        (%)  =  73.4124
 Acceptance ratio <levels 1-2>     (%)  =  36.2188
 Diffusion constant           (Bohr^2)  = 5.1095E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1979.096687573977
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1987.826036682374
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1954.323656552851
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1920.821276423327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          34.814887485473
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.621242414023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.425154418826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.618799490275
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 243

 Acceptance ratio <level 1>        (%)  =  73.5379
 Acceptance ratio <levels 1-2>     (%)  =  36.1770
 Diffusion constant           (Bohr^2)  = 5.3796E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1968.868786183045
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1977.036267282827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2100.083618579064
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2223.130969875301
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.376755494088
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.186723010949
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.468042957776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.658075440915
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 244

 Acceptance ratio <level 1>        (%)  =  73.4156
 Acceptance ratio <levels 1-2>     (%)  =  36.2435
 Diffusion constant           (Bohr^2)  = 5.3111E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1979.469730810655
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1987.572004717530
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1977.671206407268
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1967.770408097006
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.441962686996
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.830658581800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.785216243849
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.396520349045
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 245

 Acceptance ratio <level 1>        (%)  =  73.5035
 Acceptance ratio <levels 1-2>     (%)  =  36.1965
 Diffusion constant           (Bohr^2)  = 5.4751E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1997.117069865643
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2004.138359119307
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1988.617801053068
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1973.097242986829
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.522947340206
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.303036585614
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.208820217697
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.428730972289
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 246

 Acceptance ratio <level 1>        (%)  =  73.2952
 Acceptance ratio <levels 1-2>     (%)  =  36.1514
 Diffusion constant           (Bohr^2)  = 5.2839E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2005.464774879377
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2012.840353108009
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2060.259683202279
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2107.679013296548
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.168658365238
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.356095547504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.817827688209
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.630390505942
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 247

 Acceptance ratio <level 1>        (%)  =  73.6282
 Acceptance ratio <levels 1-2>     (%)  =  36.1709
 Diffusion constant           (Bohr^2)  = 5.6228E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2006.853625021392
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2015.047188029704
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2013.742081164797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2012.436974299890
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.350673585558
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.450063337618
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.730335929786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.630946177726
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 248

 Acceptance ratio <level 1>        (%)  =  73.5891
 Acceptance ratio <levels 1-2>     (%)  =  36.3388
 Diffusion constant           (Bohr^2)  = 5.0939E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2012.008341358357
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2019.813024365651
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2102.590981545394
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2185.368938725137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          35.739553586576
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.663205817163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.479213127181
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.555560896594
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 249

 Acceptance ratio <level 1>        (%)  =  73.4905
 Acceptance ratio <levels 1-2>     (%)  =  36.0868
 Diffusion constant           (Bohr^2)  = 5.0666E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2034.822994374575
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2041.852487653440
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2027.510616820682
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2013.168745987924
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.514743315006
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.396724744971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.504980038146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.622998608181
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 250

 Acceptance ratio <level 1>        (%)  =  73.5049
 Acceptance ratio <levels 1-2>     (%)  =  36.0686
 Diffusion constant           (Bohr^2)  = 5.1294E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2030.614441218969
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2037.734242972566
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2121.669335732624
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2205.604428492683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.424434840273
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.197334065612
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.665617461790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.892718236452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 251

 Acceptance ratio <level 1>        (%)  =  73.4282
 Acceptance ratio <levels 1-2>     (%)  =  35.9900
 Diffusion constant           (Bohr^2)  = 5.6338E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2019.260507314971
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2026.307058615710
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2481.437969258749
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2936.568879901788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.497685293132
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.737020142317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.273750156887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.034415307702
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 252

 Acceptance ratio <level 1>        (%)  =  73.3887
 Acceptance ratio <levels 1-2>     (%)  =  36.0584
 Diffusion constant           (Bohr^2)  = 5.6878E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2037.674949400296
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2044.300594328213
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1996.260757620437
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1948.220920912660
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.918591665954
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.434776599769
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.050948298111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.534763364296
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 253

 Acceptance ratio <level 1>        (%)  =  73.4733
 Acceptance ratio <levels 1-2>     (%)  =  36.0733
 Diffusion constant           (Bohr^2)  = 5.0938E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2040.085495661699
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2047.133642729930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2046.659719369754
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2046.185796009578
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.496089525640
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.238826290072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.943203017013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.200466252582
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 254

 Acceptance ratio <level 1>        (%)  =  73.4970
 Acceptance ratio <levels 1-2>     (%)  =  36.0328
 Diffusion constant           (Bohr^2)  = 5.6687E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2029.334491077185
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2035.836218124103
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2249.859254731593
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2463.882291339081
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.042509546953
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.492276322832
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.117695662895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.667928887016
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 255

 Acceptance ratio <level 1>        (%)  =  73.5519
 Acceptance ratio <levels 1-2>     (%)  =  36.1286
 Diffusion constant           (Bohr^2)  = 5.2588E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2043.161711032946
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2049.813843000145
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2038.527686390325
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2027.241529780506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.892104626671
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.434428759068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.912577956989
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.370253824592
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 256

 Acceptance ratio <level 1>        (%)  =  73.4993
 Acceptance ratio <levels 1-2>     (%)  =  35.9022
 Diffusion constant           (Bohr^2)  = 4.8477E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2026.016815018762
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2032.056215424449
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2044.247069349944
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2056.437923275439
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.504836188184
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          82.043365565151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.724708305278
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.186178928311
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 257

 Acceptance ratio <level 1>        (%)  =  73.6407
 Acceptance ratio <levels 1-2>     (%)  =  36.0342
 Diffusion constant           (Bohr^2)  = 4.9858E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2011.264862133487
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2017.481659818160
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2055.218496683784
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2092.955333549408
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.327438909198
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.365726005972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.131233891269
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.092946794495
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 258

 Acceptance ratio <level 1>        (%)  =  73.5426
 Acceptance ratio <levels 1-2>     (%)  =  35.9807
 Diffusion constant           (Bohr^2)  = 5.2023E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2010.723794925641
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2017.847854946291
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1993.593572756833
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1969.339290567374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.420176573221
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.097574087547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.693830522309
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.016433007983
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 259

 Acceptance ratio <level 1>        (%)  =  73.4580
 Acceptance ratio <levels 1-2>     (%)  =  36.0468
 Diffusion constant           (Bohr^2)  = 4.9925E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2002.567451378579
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2009.956911024917
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1989.529398818379
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1969.101886611843
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.154776947534
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.754077253526
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.853638412115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.254338106123
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 260

 Acceptance ratio <level 1>        (%)  =  73.3231
 Acceptance ratio <levels 1-2>     (%)  =  35.8682
 Diffusion constant           (Bohr^2)  = 5.2827E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2015.224107323583
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2022.141473975806
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2088.363784577309
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2154.586095178812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.626869941647
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.529792199027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.952008540089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.049086282710
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 261

 Acceptance ratio <level 1>        (%)  =  73.4845
 Acceptance ratio <levels 1-2>     (%)  =  35.8929
 Diffusion constant           (Bohr^2)  = 4.7225E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2016.285051729525
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2022.670877225338
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2015.677421164207
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2008.683965103076
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.158411098057
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.673242497074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.446892329913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.932060930896
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 262

 Acceptance ratio <level 1>        (%)  =  73.5524
 Acceptance ratio <levels 1-2>     (%)  =  35.9789
 Diffusion constant           (Bohr^2)  = 5.0777E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2009.347015836512
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2016.532563004936
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2010.723951771510
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2004.915340538084
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.358689425446
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.138509041639
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.091632852392
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.311813236200
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 263

 Acceptance ratio <level 1>        (%)  =  73.3915
 Acceptance ratio <levels 1-2>     (%)  =  35.8315
 Diffusion constant           (Bohr^2)  = 4.5509E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2007.331988142542
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2014.407091832528
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2084.852439324510
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2155.297786816491
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.469132903885
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.698844773474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.789023511539
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.559311641950
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 264

 Acceptance ratio <level 1>        (%)  =  73.5519
 Acceptance ratio <levels 1-2>     (%)  =  35.9422
 Diffusion constant           (Bohr^2)  = 4.8035E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2003.555396895240
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2009.609421260978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2061.010198979901
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2112.410976698824
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.490212228132
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.628788035961
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.867825026210
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.729249218382
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 265

 Acceptance ratio <level 1>        (%)  =  73.5333
 Acceptance ratio <levels 1-2>     (%)  =  35.9868
 Diffusion constant           (Bohr^2)  = 4.7822E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1993.852843391572
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2000.639024137050
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1992.503263819518
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1984.367503501985
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          36.758055848393
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.425502220448
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.480915787736
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.813469415681
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 266

 Acceptance ratio <level 1>        (%)  =  73.2296
 Acceptance ratio <levels 1-2>     (%)  =  35.7352
 Diffusion constant           (Bohr^2)  = 5.4779E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2005.091319787512
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2010.873675743645
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2002.644425383053
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1994.415175022463
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.761880637737
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.467822012006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.511093169667
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.805151795398
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 267

 Acceptance ratio <level 1>        (%)  =  73.5686
 Acceptance ratio <levels 1-2>     (%)  =  35.9677
 Diffusion constant           (Bohr^2)  = 5.1623E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2010.491080592173
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2016.669016889881
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2043.023395696679
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2069.377774503477
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.366300296162
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          82.173748542852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.644339517074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.836891270384
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 268

 Acceptance ratio <level 1>        (%)  =  73.4775
 Acceptance ratio <levels 1-2>     (%)  =  35.7933
 Diffusion constant           (Bohr^2)  = 5.5100E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2017.126881830940
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2021.865763336299
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2023.268071821936
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2024.670380307574
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          38.805355088512
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          82.098611877246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.087409231554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.794152442820
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 269

 Acceptance ratio <level 1>        (%)  =  73.6110
 Acceptance ratio <levels 1-2>     (%)  =  35.8812
 Diffusion constant           (Bohr^2)  = 5.4636E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2035.353877351232
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2041.150508065972
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2052.269675966425
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2063.388843866876
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.747605879130
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          82.103776424137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.641199056981
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.285028511974
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 270

 Acceptance ratio <level 1>        (%)  =  73.5654
 Acceptance ratio <levels 1-2>     (%)  =  35.8264
 Diffusion constant           (Bohr^2)  = 5.5685E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2051.406425549927
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2057.591406572536
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2070.618795515114
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2083.646184457692
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          37.359255571262
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          82.910734833690
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.954081599296
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.402602336868
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 271

 Acceptance ratio <level 1>        (%)  =  73.4561
 Acceptance ratio <levels 1-2>     (%)  =  35.8445
 Diffusion constant           (Bohr^2)  = 5.1840E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2059.830012948599
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2064.441161682915
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2095.823613728610
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2127.206065774307
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          38.933087859556
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          82.727246216681
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.657806709704
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.863648352579
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 272

 Acceptance ratio <level 1>        (%)  =  73.5714
 Acceptance ratio <levels 1-2>     (%)  =  35.7813
 Diffusion constant           (Bohr^2)  = 5.3123E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2081.917569660433
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2085.960172613810
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2035.209701734075
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1984.459230854339
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.501633640494
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.499617230037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.917176429734
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.919192840191
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 273

 Acceptance ratio <level 1>        (%)  =  73.5324
 Acceptance ratio <levels 1-2>     (%)  =  35.7529
 Diffusion constant           (Bohr^2)  = 4.9415E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2086.250878968644
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2090.310962691799
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2155.771027024735
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2221.231091357670
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.484152870715
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.075772375868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.690164615718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.098545110565
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 274

 Acceptance ratio <level 1>        (%)  =  73.6300
 Acceptance ratio <levels 1-2>     (%)  =  35.7529
 Diffusion constant           (Bohr^2)  = 5.3069E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2085.854681669680
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2089.665827642290
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2281.410456614954
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2473.155085587618
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.733090621261
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.273302472057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.052565406890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.512353556093
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 275

 Acceptance ratio <level 1>        (%)  =  73.4784
 Acceptance ratio <levels 1-2>     (%)  =  35.7096
 Diffusion constant           (Bohr^2)  = 4.8305E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2086.438654670942
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2090.899714724066
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2100.340824579132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2109.781934434197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.083176540745
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.276903061043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.637182343872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.443455823574
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 276

 Acceptance ratio <level 1>        (%)  =  73.7640
 Acceptance ratio <levels 1-2>     (%)  =  35.8794
 Diffusion constant           (Bohr^2)  = 5.5071E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2096.942250822075
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2101.194406910531
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2064.738489541448
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2028.282572172365
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.292080505416
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.287027459344
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.179240961960
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.184294008032
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 277

 Acceptance ratio <level 1>        (%)  =  73.6389
 Acceptance ratio <levels 1-2>     (%)  =  35.8008
 Diffusion constant           (Bohr^2)  = 5.3157E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2103.259391755751
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2107.616642091220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2064.803783737161
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2021.990925383103
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.186986258401
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.984493832498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.434272245404
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.636764671308
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 278

 Acceptance ratio <level 1>        (%)  =  73.7026
 Acceptance ratio <levels 1-2>     (%)  =  35.7826
 Diffusion constant           (Bohr^2)  = 5.1906E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2088.336868266540
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2092.542711576396
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2101.150643176894
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2109.758574777391
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.338393284014
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          84.035990160104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.442226120001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.744629243912
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 279

 Acceptance ratio <level 1>        (%)  =  73.4012
 Acceptance ratio <levels 1-2>     (%)  =  35.7078
 Diffusion constant           (Bohr^2)  = 5.2952E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2083.059217754127
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2086.659844755769
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2114.507011404184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2142.354178052598
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.943609592228
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.898490675551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.577455898335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.622574815012
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 280

 Acceptance ratio <level 1>        (%)  =  73.6272
 Acceptance ratio <levels 1-2>     (%)  =  35.8161
 Diffusion constant           (Bohr^2)  = 5.3027E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2060.405030334817
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2063.553411065000
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2029.121867785926
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1994.690324506852
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          40.395855863688
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.675703400218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.030025768671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.750178232140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 281

 Acceptance ratio <level 1>        (%)  =  73.5063
 Acceptance ratio <levels 1-2>     (%)  =  35.6906
 Diffusion constant           (Bohr^2)  = 5.6359E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2044.131291273059
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2048.300042473014
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2089.168177816002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2130.036313158989
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.375485393915
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.238517967309
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.907192538067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.044159964674
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 282

 Acceptance ratio <level 1>        (%)  =  73.5138
 Acceptance ratio <levels 1-2>     (%)  =  35.6552
 Diffusion constant           (Bohr^2)  = 5.2269E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2058.035886107908
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2062.987144358966
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2059.348267763859
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2055.709391168751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          38.592978342812
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.151098321944
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.990964481768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.432844502636
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 283

 Acceptance ratio <level 1>        (%)  =  73.3784
 Acceptance ratio <levels 1-2>     (%)  =  35.5948
 Diffusion constant           (Bohr^2)  = 5.2160E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2063.412456740739
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2067.672733143072
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2101.691167676064
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2135.709602209055
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.283960191538
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.623214178341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.693010786547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.353756799744
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 284

 Acceptance ratio <level 1>        (%)  =  73.4282
 Acceptance ratio <levels 1-2>     (%)  =  35.6631
 Diffusion constant           (Bohr^2)  = 5.4252E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2090.039042755283
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2093.250036083139
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2210.070704704921
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2326.891373326703
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          40.333243266015
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          84.041573822401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.960223121208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.251892564822
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 285

 Acceptance ratio <level 1>        (%)  =  73.5486
 Acceptance ratio <levels 1-2>     (%)  =  35.6887
 Diffusion constant           (Bohr^2)  = 5.1800E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2076.058029505341
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2079.973835111564
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2494.501670629480
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2909.029506147397
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.628430987647
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          84.354924869537
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.774309898442
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.047816016553
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 286

 Acceptance ratio <level 1>        (%)  =  73.5342
 Acceptance ratio <levels 1-2>     (%)  =  35.6794
 Diffusion constant           (Bohr^2)  = 4.9588E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2081.694341680553
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2085.393286327429
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2010.367373753498
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1935.341461179567
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.845291946995
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.964477658203
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.238324425021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.119138713814
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 287

 Acceptance ratio <level 1>        (%)  =  73.3961
 Acceptance ratio <levels 1-2>     (%)  =  35.5655
 Diffusion constant           (Bohr^2)  = 4.6648E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2070.316051252881
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2074.606934510195
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2110.709904575655
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2146.812874641114
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          39.253353336557
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.567303753433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.716112656567
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.402162239691
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 288

 Acceptance ratio <level 1>        (%)  =  73.5631
 Acceptance ratio <levels 1-2>     (%)  =  35.6943
 Diffusion constant           (Bohr^2)  = 5.2902E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2083.297239910973
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2086.768209662645
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2101.577363363288
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2116.386517063930
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          40.073266842198
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.929804955021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.449669945035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.593131832213
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 289

 Acceptance ratio <level 1>        (%)  =  73.5803
 Acceptance ratio <levels 1-2>     (%)  =  35.6822
 Diffusion constant           (Bohr^2)  = 4.9774E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2103.706396336741
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2106.518461584592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2123.948724073971
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2141.378986563350
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          40.732171346020
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          84.303748068004
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.919347650334
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.347770928351
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 290

 Acceptance ratio <level 1>        (%)  =  73.6798
 Acceptance ratio <levels 1-2>     (%)  =  35.7194
 Diffusion constant           (Bohr^2)  = 5.2990E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2114.526465832254
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2116.876975304557
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2047.862462617626
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1978.847949930694
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          41.193727121568
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          84.592312215151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.217364587071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.818779493487
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 291

 Acceptance ratio <level 1>        (%)  =  73.6905
 Acceptance ratio <levels 1-2>     (%)  =  35.5915
 Diffusion constant           (Bohr^2)  = 4.8294E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2118.575623088353
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2119.835223606032
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2067.496091846156
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2015.156960086278
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.284636076190
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.175399584430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.801905474894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.911141966654
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 292

 Acceptance ratio <level 1>        (%)  =  73.6891
 Acceptance ratio <levels 1-2>     (%)  =  35.5455
 Diffusion constant           (Bohr^2)  = 5.0308E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2137.682757086327
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2139.748880850630
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2079.149408174623
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2018.549935498616
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          41.478112829567
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.248294929657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.751179159609
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.980997059519
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 293

 Acceptance ratio <level 1>        (%)  =  73.6891
 Acceptance ratio <levels 1-2>     (%)  =  35.6775
 Diffusion constant           (Bohr^2)  = 4.7165E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2130.103762231829
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2131.883911150127
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2131.319842097192
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2130.755773044257
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          41.764087675572
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.197223470233
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.782143752510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.349007957849
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 294

 Acceptance ratio <level 1>        (%)  =  73.5310
 Acceptance ratio <levels 1-2>     (%)  =  35.6227
 Diffusion constant           (Bohr^2)  = 4.8550E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2131.301206189845
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2134.140394237729
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2107.254691439874
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2080.368988642018
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          40.705048545987
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.555962961290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.872612555231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.021698139928
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 295

 Acceptance ratio <level 1>        (%)  =  73.5142
 Acceptance ratio <levels 1-2>     (%)  =  35.4911
 Diffusion constant           (Bohr^2)  = 4.8837E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2144.215037004294
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2145.751448025549
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2204.352790651937
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2262.954133278325
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.007825572615
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.008740827014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.365679505713
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.364764251315
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 296

 Acceptance ratio <level 1>        (%)  =  73.6542
 Acceptance ratio <levels 1-2>     (%)  =  35.6483
 Diffusion constant           (Bohr^2)  = 4.7560E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2142.180240589906
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2142.621830412899
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2115.983010829577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2089.344191246256
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.102646770877
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.285621993108
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.970700744868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.787725522637
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 297

 Acceptance ratio <level 1>        (%)  =  73.8449
 Acceptance ratio <levels 1-2>     (%)  =  35.6938
 Diffusion constant           (Bohr^2)  = 5.2849E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2134.071793978328
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2134.883391019171
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2265.138976786225
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2395.394562553279
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.732639553028
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.563678345118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.579218710566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.748179918476
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 298

 Acceptance ratio <level 1>        (%)  =  73.5789
 Acceptance ratio <levels 1-2>     (%)  =  35.5320
 Diffusion constant           (Bohr^2)  = 4.9323E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2118.318112797148
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2119.137986639460
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2124.975753852363
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2130.813521065265
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.724362751559
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.961633145802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.402683092064
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.165412697820
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 299

 Acceptance ratio <level 1>        (%)  =  73.5779
 Acceptance ratio <levels 1-2>     (%)  =  35.5836
 Diffusion constant           (Bohr^2)  = 5.2889E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2122.282698434768
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2123.866367049871
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2148.662226719709
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2173.458086389548
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          41.960567978768
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.127092031235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.334139217102
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.167615164634
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 300

 Acceptance ratio <level 1>        (%)  =  73.7733
 Acceptance ratio <levels 1-2>     (%)  =  35.5855
 Diffusion constant           (Bohr^2)  = 5.1042E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2131.380132755643
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2132.075621368110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2220.109607601421
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2308.143593834733
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.848747981404
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.267044754962
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.579606293884
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.161309520326
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 301

 Acceptance ratio <level 1>        (%)  =  73.5854
 Acceptance ratio <levels 1-2>     (%)  =  35.5208
 Diffusion constant           (Bohr^2)  = 5.0753E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2124.624956187162
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2125.745199282919
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2135.131530329694
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2144.517861376468
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.423993498113
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.994202887014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.069527995601
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.499318606700
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 302

 Acceptance ratio <level 1>        (%)  =  73.7035
 Acceptance ratio <levels 1-2>     (%)  =  35.5794
 Diffusion constant           (Bohr^2)  = 5.2818E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2141.318939330507
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2142.235959425377
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2161.536208835084
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2180.836458244791
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.627216499001
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.405340945296
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.966022768552
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.187898322257
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 303

 Acceptance ratio <level 1>        (%)  =  73.7635
 Acceptance ratio <levels 1-2>     (%)  =  35.5232
 Diffusion constant           (Bohr^2)  = 5.1753E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2154.756652558337
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2156.158902274223
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.174055140958
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2218.189208007693
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.141986877985
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.091036773292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.961977900195
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.012928004887
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 304

 Acceptance ratio <level 1>        (%)  =  73.7142
 Acceptance ratio <levels 1-2>     (%)  =  35.5790
 Diffusion constant           (Bohr^2)  = 5.2259E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2164.664258952943
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2164.958882741770
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2201.903854427283
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2238.848826112796
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.249612805043
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.959930410365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.943135442334
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.232817837013
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 305

 Acceptance ratio <level 1>        (%)  =  73.6630
 Acceptance ratio <levels 1-2>     (%)  =  35.4590
 Diffusion constant           (Bohr^2)  = 5.1032E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2173.096526161427
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2172.217476357219
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2127.821099997884
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2083.424723638548
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.423286398079
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.982199956510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.154897767370
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.595984208939
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 306

 Acceptance ratio <level 1>        (%)  =  73.5221
 Acceptance ratio <levels 1-2>     (%)  =  35.4032
 Diffusion constant           (Bohr^2)  = 5.7244E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2178.446053464744
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2179.591561543406
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2076.382066903519
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1973.172572263634
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.398728515209
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.991593379025
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.476222066141
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.883357202325
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 307

 Acceptance ratio <level 1>        (%)  =  73.5384
 Acceptance ratio <levels 1-2>     (%)  =  35.3116
 Diffusion constant           (Bohr^2)  = 4.8591E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2181.787982701113
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2182.240176942006
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2080.363275559841
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1978.486374177677
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.092042352978
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.955258767872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.478786277641
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.615569862747
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 308

 Acceptance ratio <level 1>        (%)  =  73.6491
 Acceptance ratio <levels 1-2>     (%)  =  35.4297
 Diffusion constant           (Bohr^2)  = 4.8670E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2171.851736603531
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2172.745057839034
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2201.856159625403
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2230.967261411771
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.650915358368
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.517035538369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.235381030745
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.369260850743
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 309

 Acceptance ratio <level 1>        (%)  =  73.7379
 Acceptance ratio <levels 1-2>     (%)  =  35.4446
 Diffusion constant           (Bohr^2)  = 5.2291E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2167.344222952615
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2168.677896272591
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2061.584729707031
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1954.491563141470
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.210563273894
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.297709686485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.261488586380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.174342173789
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 310

 Acceptance ratio <level 1>        (%)  =  73.5826
 Acceptance ratio <levels 1-2>     (%)  =  35.3074
 Diffusion constant           (Bohr^2)  = 4.8966E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2170.068400247063
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2170.770220108924
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2114.337417178712
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2057.904614248500
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.842416732011
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.290036202787
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.303003062645
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.855383591868
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 311

 Acceptance ratio <level 1>        (%)  =  73.6663
 Acceptance ratio <levels 1-2>     (%)  =  35.3892
 Diffusion constant           (Bohr^2)  = 5.3290E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2176.389837789463
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2176.922950321666
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2116.071070494343
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2055.219190667020
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.011124061668
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.757357056472
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.169349859211
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.423116864406
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 312

 Acceptance ratio <level 1>        (%)  =  73.5686
 Acceptance ratio <levels 1-2>     (%)  =  35.3730
 Diffusion constant           (Bohr^2)  = 5.0516E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2178.695420430639
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2178.946940542955
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2120.925051440969
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2062.903162338982
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.292716481555
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.445054293427
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.033717754623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.881379942751
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 313

 Acceptance ratio <level 1>        (%)  =  73.5603
 Acceptance ratio <levels 1-2>     (%)  =  35.2586
 Diffusion constant           (Bohr^2)  = 4.8591E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2178.690059140908
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2179.682583680268
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2248.636221512536
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2317.589859344805
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.551712054511
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.010976277342
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.853628971817
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.394364748986
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 314

 Acceptance ratio <level 1>        (%)  =  73.8300
 Acceptance ratio <levels 1-2>     (%)  =  35.5162
 Diffusion constant           (Bohr^2)  = 4.7395E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2173.326081622022
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2173.804633407179
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2354.309551610775
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2534.814469814369
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.065684808713
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.421204425012
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.523293116767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.167773500469
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 315

 Acceptance ratio <level 1>        (%)  =  73.8737
 Acceptance ratio <levels 1-2>     (%)  =  35.3911
 Diffusion constant           (Bohr^2)  = 4.7143E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2173.692560298400
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2174.436522245303
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2209.830870140680
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2245.225218036057
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.800274646968
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.804406028382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.093066569112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.088935187698
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 316

 Acceptance ratio <level 1>        (%)  =  73.6463
 Acceptance ratio <levels 1-2>     (%)  =  35.2827
 Diffusion constant           (Bohr^2)  = 4.9457E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2183.939328629532
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2184.375897078441
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2202.524701305167
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2220.673505531892
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.107668144961
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.184953622991
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.188017360623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.110731882593
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 317

 Acceptance ratio <level 1>        (%)  =  73.8574
 Acceptance ratio <levels 1-2>     (%)  =  35.3734
 Diffusion constant           (Bohr^2)  = 5.0542E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2171.220808373217
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2170.607768467478
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2170.057469000732
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2169.507169533985
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.157276499610
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.020110377731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.345316835665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.482482957544
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 318

 Acceptance ratio <level 1>        (%)  =  73.9448
 Acceptance ratio <levels 1-2>     (%)  =  35.4994
 Diffusion constant           (Bohr^2)  = 4.7825E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2163.161724480010
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2162.961167560291
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2359.084133349390
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2555.207099138489
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.744793513589
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          86.792495540442
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.063661471366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.015959444513
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 319

 Acceptance ratio <level 1>        (%)  =  73.7816
 Acceptance ratio <levels 1-2>     (%)  =  35.3739
 Diffusion constant           (Bohr^2)  = 5.2123E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2176.578211505347
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2177.287046824551
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2253.191069314654
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2329.095091804758
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.835401274666
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.189150266608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.429148038126
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.075399046184
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 320

 Acceptance ratio <level 1>        (%)  =  73.6751
 Acceptance ratio <levels 1-2>     (%)  =  35.2697
 Diffusion constant           (Bohr^2)  = 5.2329E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2193.406935466165
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2194.052504921568
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2136.969919591937
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2079.887334262306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          42.898667138468
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.659724129449
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -53.008785024133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.247728033152
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 321

 Acceptance ratio <level 1>        (%)  =  73.8286
 Acceptance ratio <levels 1-2>     (%)  =  35.3692
 Diffusion constant           (Bohr^2)  = 5.1188E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2187.696202729236
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2187.547823328800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2186.429168044390
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2185.310512759979
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.692615994307
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.074157737606
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.571054042334
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.189512299034
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 322

 Acceptance ratio <level 1>        (%)  =  73.6333
 Acceptance ratio <levels 1-2>     (%)  =  35.3432
 Diffusion constant           (Bohr^2)  = 5.2980E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2182.860996308618
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2182.530774780500
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2234.108859299840
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2285.686943819180
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.874458121988
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.093982925826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.595921061191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.376396257353
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 323

 Acceptance ratio <level 1>        (%)  =  73.7626
 Acceptance ratio <levels 1-2>     (%)  =  35.2148
 Diffusion constant           (Bohr^2)  = 5.4411E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2187.527873383502
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2186.145243222468
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2173.764179188384
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2161.383115154300
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.926866754905
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.154189174430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.516693783724
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.289371364200
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 324

 Acceptance ratio <level 1>        (%)  =  73.7802
 Acceptance ratio <levels 1-2>     (%)  =  35.3413
 Diffusion constant           (Bohr^2)  = 4.9422E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2198.207532227832
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2197.107848143708
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2286.718371141540
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2376.328894139373
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.643920677995
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.977389751326
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.220088399678
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.886619326347
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 325

 Acceptance ratio <level 1>        (%)  =  73.7216
 Acceptance ratio <levels 1-2>     (%)  =  35.2320
 Diffusion constant           (Bohr^2)  = 5.2055E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2199.438070782904
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2197.912409303584
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2196.532343096561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2195.152276889537
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.069898073190
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.006939326479
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.880438346590
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.943397093300
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 326

 Acceptance ratio <level 1>        (%)  =  73.7072
 Acceptance ratio <levels 1-2>     (%)  =  35.2627
 Diffusion constant           (Bohr^2)  = 5.3936E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2178.164945747801
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2178.607591619212
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2251.114077952498
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2323.620564285784
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.101590722460
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.872762033178
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.873897650673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.102726339955
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 327

 Acceptance ratio <level 1>        (%)  =  73.5938
 Acceptance ratio <levels 1-2>     (%)  =  35.1418
 Diffusion constant           (Bohr^2)  = 5.3807E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2190.706088118303
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2188.883290690435
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2233.300059188321
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2277.716827686206
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.367034021739
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.220594886905
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.090783525192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.237222660025
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 328

 Acceptance ratio <level 1>        (%)  =  73.6137
 Acceptance ratio <levels 1-2>     (%)  =  35.0591
 Diffusion constant           (Bohr^2)  = 4.9089E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2190.506318911685
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2190.204457300282
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2156.797416476365
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2123.390375652448
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.846098205273
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.922466294855
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.258987808037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.182619718455
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 329

 Acceptance ratio <level 1>        (%)  =  73.7193
 Acceptance ratio <levels 1-2>     (%)  =  35.2330
 Diffusion constant           (Bohr^2)  = 5.2236E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2185.754820440602
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2185.127865723683
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2248.371385059665
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2311.614904395647
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.171191310789
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.455716081685
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.240016322164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.955491551269
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 330

 Acceptance ratio <level 1>        (%)  =  73.6775
 Acceptance ratio <levels 1-2>     (%)  =  35.2562
 Diffusion constant           (Bohr^2)  = 5.0253E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2184.957241432052
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2182.424913175696
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2178.429922730947
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2174.434932286197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.076564850227
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.636080172641
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.270944341475
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.711429019061
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 331

 Acceptance ratio <level 1>        (%)  =  73.7156
 Acceptance ratio <levels 1-2>     (%)  =  35.3511
 Diffusion constant           (Bohr^2)  = 5.0729E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2191.146288420372
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2190.033480079194
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2161.345978817000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2132.658477554807
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.657044935048
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.094179560210
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.666654950393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.229520325232
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 332

 Acceptance ratio <level 1>        (%)  =  73.8142
 Acceptance ratio <levels 1-2>     (%)  =  35.2311
 Diffusion constant           (Bohr^2)  = 5.0895E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2184.590242357656
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2183.464442417067
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2168.880532058252
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2154.296621699435
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.670036534459
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.058149970305
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.629966720729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.241853284884
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 333

 Acceptance ratio <level 1>        (%)  =  73.6840
 Acceptance ratio <levels 1-2>     (%)  =  35.1786
 Diffusion constant           (Bohr^2)  = 5.0266E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2157.273844513327
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2157.748608632648
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2142.369426700062
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2126.990244767475
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          43.069472474549
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.332780497474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.898073702257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.634765679332
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 334

 Acceptance ratio <level 1>        (%)  =  73.5645
 Acceptance ratio <levels 1-2>     (%)  =  35.0209
 Diffusion constant           (Bohr^2)  = 4.7909E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2159.078701033917
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2158.326678771796
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2300.290995700797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2442.255312629798
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.296258855993
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.637165395579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.862403564279
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.521497024692
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 335

 Acceptance ratio <level 1>        (%)  =  73.6719
 Acceptance ratio <levels 1-2>     (%)  =  35.0600
 Diffusion constant           (Bohr^2)  = 4.6695E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2175.455913743249
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2173.864625839808
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2097.659504424420
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2021.454383009031
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.135524497312
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.173205076825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.873435506873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.835754927360
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 336

 Acceptance ratio <level 1>        (%)  =  73.7063
 Acceptance ratio <levels 1-2>     (%)  =  35.0823
 Diffusion constant           (Bohr^2)  = 5.2074E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2188.333679741802
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2186.288619048387
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2129.867480553112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2073.446342057838
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.589297287286
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.478710985124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.368335445838
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.478921748000
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 337

 Acceptance ratio <level 1>        (%)  =  73.6895
 Acceptance ratio <levels 1-2>     (%)  =  35.1186
 Diffusion constant           (Bohr^2)  = 4.9256E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2203.021374003719
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2200.939973233607
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2210.363060754270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2219.786148274933
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.625637363983
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.789307098253
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.706342791067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.542673056797
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 338

 Acceptance ratio <level 1>        (%)  =  73.7323
 Acceptance ratio <levels 1-2>     (%)  =  35.0786
 Diffusion constant           (Bohr^2)  = 5.0604E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2203.349631245452
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2201.638093558297
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2162.053628269579
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2122.469162980861
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.255774281025
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.082956063060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.894690596881
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.067508814847
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 339

 Acceptance ratio <level 1>        (%)  =  73.9904
 Acceptance ratio <levels 1-2>     (%)  =  35.2358
 Diffusion constant           (Bohr^2)  = 4.9934E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2206.532123128422
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2203.905087428313
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2290.459158965125
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2377.013230501938
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.171272293980
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.468037283712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.765282945355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.468517955623
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 340

 Acceptance ratio <level 1>        (%)  =  73.8979
 Acceptance ratio <levels 1-2>     (%)  =  35.0405
 Diffusion constant           (Bohr^2)  = 5.1058E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2199.676950107340
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2196.574160465716
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2372.567452589500
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2548.560744713284
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.647026235494
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.742900179720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.650551213718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.554677269493
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 341

 Acceptance ratio <level 1>        (%)  =  73.7886
 Acceptance ratio <levels 1-2>     (%)  =  35.0911
 Diffusion constant           (Bohr^2)  = 4.9695E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2191.417716430909
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2190.548714779889
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2380.837220798116
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2571.125726816344
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          44.413238244891
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.940002857492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.300522826531
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.773758213931
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 342

 Acceptance ratio <level 1>        (%)  =  73.7109
 Acceptance ratio <levels 1-2>     (%)  =  35.0405
 Diffusion constant           (Bohr^2)  = 5.0717E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2195.197077163368
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2193.621864619169
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2516.460054768083
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2839.298244916997
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.119449138069
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.828884261234
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.043384512197
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.333949389032
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 343

 Acceptance ratio <level 1>        (%)  =  73.7867
 Acceptance ratio <levels 1-2>     (%)  =  35.1390
 Diffusion constant           (Bohr^2)  = 4.6471E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2189.447134749305
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2186.689218384074
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.089465455026
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2187.489712525979
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.302152959103
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.178503458501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.649601625852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.773251126454
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 344

 Acceptance ratio <level 1>        (%)  =  73.9207
 Acceptance ratio <levels 1-2>     (%)  =  35.1572
 Diffusion constant           (Bohr^2)  = 4.9503E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2196.162083639160
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2192.763372986110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2307.768541698460
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2422.773710410811
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.942947246920
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.602124377598
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.386434768934
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.727257638256
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 345

 Acceptance ratio <level 1>        (%)  =  73.8802
 Acceptance ratio <levels 1-2>     (%)  =  35.1149
 Diffusion constant           (Bohr^2)  = 5.4484E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2204.286712810498
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2202.075609837972
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2226.267361243667
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2250.459112649364
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.755339566398
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.617037838915
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.729540462658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.867842190140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 346

 Acceptance ratio <level 1>        (%)  =  73.9211
 Acceptance ratio <levels 1-2>     (%)  =  35.2004
 Diffusion constant           (Bohr^2)  = 4.9274E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2219.656042563898
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2216.176647102854
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2169.374370964184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2122.572094825513
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.023632054915
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.620432320480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.021601680617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.424801415052
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 347

 Acceptance ratio <level 1>        (%)  =  74.1620
 Acceptance ratio <levels 1-2>     (%)  =  35.3060
 Diffusion constant           (Bohr^2)  = 4.6730E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2228.482992905296
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2224.426422833204
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2282.408047664266
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2340.389672495329
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.600806665963
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.609294517292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.317146846286
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.308658994957
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 348

 Acceptance ratio <level 1>        (%)  =  73.6193
 Acceptance ratio <levels 1-2>     (%)  =  34.8317
 Diffusion constant           (Bohr^2)  = 4.6393E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2224.761143968790
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2222.101491991438
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2230.977538394175
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2239.853584796911
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.203888571223
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.729083029985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.927789382313
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.402594923550
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 349

 Acceptance ratio <level 1>        (%)  =  73.9221
 Acceptance ratio <levels 1-2>     (%)  =  35.0851
 Diffusion constant           (Bohr^2)  = 4.7768E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2217.783271853536
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2215.629692705579
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2274.020010607408
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.410328509238
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.697815741827
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.545576215956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.130981969154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.283221495025
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 350

 Acceptance ratio <level 1>        (%)  =  73.7686
 Acceptance ratio <levels 1-2>     (%)  =  35.1223
 Diffusion constant           (Bohr^2)  = 5.1108E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2219.712869005349
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2217.531595341264
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2177.519396424175
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2137.507197507087
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.725510257956
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.891223117648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.588762837750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.423049978058
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 351

 Acceptance ratio <level 1>        (%)  =  73.8477
 Acceptance ratio <levels 1-2>     (%)  =  35.0233
 Diffusion constant           (Bohr^2)  = 5.1282E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2223.528407619747
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2220.509970187537
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2201.172340773700
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2181.834711359864
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.562674026081
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.872212957786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.389440254345
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.079901322640
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 352

 Acceptance ratio <level 1>        (%)  =  73.8249
 Acceptance ratio <levels 1-2>     (%)  =  35.0721
 Diffusion constant           (Bohr^2)  = 4.7377E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2239.150336076294
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2236.248373111817
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2289.931220808875
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2343.614068505934
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.446199558348
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.295923167268
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.652347022597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.802623413677
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 353

 Acceptance ratio <level 1>        (%)  =  73.7049
 Acceptance ratio <levels 1-2>     (%)  =  34.9391
 Diffusion constant           (Bohr^2)  = 4.8893E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2246.696911940106
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2243.104444345093
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2267.142453587451
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2291.180462829808
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.136704188884
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.359317250871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.571787763378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.349174701392
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 354

 Acceptance ratio <level 1>        (%)  =  73.8221
 Acceptance ratio <levels 1-2>     (%)  =  34.9089
 Diffusion constant           (Bohr^2)  = 5.0128E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2246.246292434713
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2242.532432274942
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2171.391321371272
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2100.250210467603
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.258096753642
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.368407920520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.351381509830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.241070342953
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 355

 Acceptance ratio <level 1>        (%)  =  73.7960
 Acceptance ratio <levels 1-2>     (%)  =  34.9126
 Diffusion constant           (Bohr^2)  = 5.1200E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2221.920976376892
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2218.691808789114
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2134.079445123628
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2049.467081458141
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.773404181649
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.926896919547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.034803150097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.881310412198
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 356

 Acceptance ratio <level 1>        (%)  =  73.8221
 Acceptance ratio <levels 1-2>     (%)  =  35.0088
 Diffusion constant           (Bohr^2)  = 5.0920E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2213.818346681488
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2211.664056229210
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =       17676.946329730490
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =       33142.228603231779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.698527046150
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.541897496995
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.918118313462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.074747862617
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 357

 Acceptance ratio <level 1>        (%)  =  73.8560
 Acceptance ratio <levels 1-2>     (%)  =  35.0577
 Diffusion constant           (Bohr^2)  = 4.8898E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2225.343269488858
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2221.927094810042
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2393.292663330529
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2564.658231851016
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.960411272686
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.762844158665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.354622266896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.552189380917
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 358

 Acceptance ratio <level 1>        (%)  =  73.6891
 Acceptance ratio <levels 1-2>     (%)  =  34.9819
 Diffusion constant           (Bohr^2)  = 5.0493E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2223.564479813286
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2221.517404565972
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2185.470057535177
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2149.422710504381
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.591311841185
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.774978764977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.786551138933
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.602884215140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 359

 Acceptance ratio <level 1>        (%)  =  73.6840
 Acceptance ratio <levels 1-2>     (%)  =  34.9926
 Diffusion constant           (Bohr^2)  = 4.7168E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2224.135673405786
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2221.885277400696
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2163.669734590111
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2105.454191779525
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.794632598961
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.497923947894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.888915898245
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.185624549312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 360

 Acceptance ratio <level 1>        (%)  =  73.8114
 Acceptance ratio <levels 1-2>     (%)  =  35.0205
 Diffusion constant           (Bohr^2)  = 4.9621E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2218.810767497676
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2216.620366256188
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2172.206998034164
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2127.793629812140
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.734637835359
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.889215000192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.921136325725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.766559160891
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 361

 Acceptance ratio <level 1>        (%)  =  73.7528
 Acceptance ratio <levels 1-2>     (%)  =  34.8293
 Diffusion constant           (Bohr^2)  = 4.4370E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2210.649822357880
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2209.013022371815
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2198.394577609675
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2187.776132847537
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.181036579936
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.474857883974
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.039650977810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.745829673772
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 362

 Acceptance ratio <level 1>        (%)  =  73.8230
 Acceptance ratio <levels 1-2>     (%)  =  35.0628
 Diffusion constant           (Bohr^2)  = 4.8504E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2226.935231718155
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2225.131734910902
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2171.755652024238
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2118.379569137574
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.347733401124
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.652620536654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.826843216999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.521956081468
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 363

 Acceptance ratio <level 1>        (%)  =  73.6226
 Acceptance ratio <levels 1-2>     (%)  =  34.8577
 Diffusion constant           (Bohr^2)  = 4.7545E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2230.240086091638
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2227.414038392065
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2213.043282961138
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2198.672527530211
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.370284293444
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.375958103354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.242090740149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.236416930240
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 364

 Acceptance ratio <level 1>        (%)  =  73.8960
 Acceptance ratio <levels 1-2>     (%)  =  35.0623
 Diffusion constant           (Bohr^2)  = 5.1355E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2235.097761397324
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2232.887599604239
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2197.381646923981
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2161.875694243723
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          45.754398386955
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.303478545660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.343624276273
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.794544117568
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 365

 Acceptance ratio <level 1>        (%)  =  73.8198
 Acceptance ratio <levels 1-2>     (%)  =  34.8726
 Diffusion constant           (Bohr^2)  = 5.1504E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2248.698890904623
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2245.857326842110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2647.495590558116
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3049.133854274121
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.385800656384
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.829075575815
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.834927045242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.391652125811
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 366

 Acceptance ratio <level 1>        (%)  =  73.6891
 Acceptance ratio <levels 1-2>     (%)  =  35.0516
 Diffusion constant           (Bohr^2)  = 4.7771E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2247.127956937808
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2242.755576334344
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2295.639181801439
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2348.522787268535
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.916617197335
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.136987690215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.713376098270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.493005605391
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 367

 Acceptance ratio <level 1>        (%)  =  73.8291
 Acceptance ratio <levels 1-2>     (%)  =  35.0623
 Diffusion constant           (Bohr^2)  = 5.0391E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2255.672766318326
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2252.392929852191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2300.850607812808
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2349.308285773425
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.824073060005
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.976764232364
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.448072701748
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.295381529389
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 368

 Acceptance ratio <level 1>        (%)  =  73.6496
 Acceptance ratio <levels 1-2>     (%)  =  34.8656
 Diffusion constant           (Bohr^2)  = 4.6426E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2255.823134348544
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2252.461166497098
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.715186849106
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2122.969207201113
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          46.906204445317
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          89.900782411073
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.450418424756
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.455840459000
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 369

 Acceptance ratio <level 1>        (%)  =  73.8830
 Acceptance ratio <levels 1-2>     (%)  =  34.9223
 Diffusion constant           (Bohr^2)  = 4.7281E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2259.332998779719
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2255.857039770128
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2249.894222350504
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2243.931404930880
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.020195603462
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.280769525694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.168014488620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.907440566388
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 370

 Acceptance ratio <level 1>        (%)  =  73.9983
 Acceptance ratio <levels 1-2>     (%)  =  35.0651
 Diffusion constant           (Bohr^2)  = 5.1825E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2266.708704040953
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2261.944325995446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2266.248676455718
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2270.553026915990
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.308614639378
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.912253022618
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.069930102227
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.466291718987
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 371

 Acceptance ratio <level 1>        (%)  =  73.9397
 Acceptance ratio <levels 1-2>     (%)  =  34.9879
 Diffusion constant           (Bohr^2)  = 5.0715E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2277.678418378257
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2273.247768923573
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2968.437865838046
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3663.627962752517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.974886048555
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.969338516623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.942488369572
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.948035901503
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 372

 Acceptance ratio <level 1>        (%)  =  74.0885
 Acceptance ratio <levels 1-2>     (%)  =  35.1293
 Diffusion constant           (Bohr^2)  = 4.7029E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2278.939250614079
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2274.150643019989
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2325.657924298572
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2377.165205577155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.332844187961
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.367765406125
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.303679413157
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.268758194993
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 373

 Acceptance ratio <level 1>        (%)  =  73.8625
 Acceptance ratio <levels 1-2>     (%)  =  34.8851
 Diffusion constant           (Bohr^2)  = 5.3793E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2281.794135239080
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2277.460574555088
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2193.604554357280
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2109.748534159473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.877797277862
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.201987669468
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.684387850010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.360197458405
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 374

 Acceptance ratio <level 1>        (%)  =  73.8491
 Acceptance ratio <levels 1-2>     (%)  =  34.9633
 Diffusion constant           (Bohr^2)  = 4.7453E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2274.548825789262
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2270.226380167135
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2206.382850499390
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2142.539320831646
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.866682215997
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.057258526549
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.276946514466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.086370203914
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 375

 Acceptance ratio <level 1>        (%)  =  73.9188
 Acceptance ratio <levels 1-2>     (%)  =  34.9977
 Diffusion constant           (Bohr^2)  = 4.8144E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2267.587285093419
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2263.784265675864
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2174.784624174805
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2085.784982673746
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.347256011425
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.439183582593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.915193594935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.823266023767
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 376

 Acceptance ratio <level 1>        (%)  =  73.8528
 Acceptance ratio <levels 1-2>     (%)  =  34.7828
 Diffusion constant           (Bohr^2)  = 5.3813E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2282.342149383873
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2276.793005649351
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2265.266320566494
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2253.739635483640
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.093380328393
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.115069747524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.884336458559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.862647039427
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 377

 Acceptance ratio <level 1>        (%)  =  74.0634
 Acceptance ratio <levels 1-2>     (%)  =  34.9605
 Diffusion constant           (Bohr^2)  = 5.0153E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2279.035265169998
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2273.464931486078
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2424.563618564581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2575.662305643084
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.114570277790
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.157516208863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.236851233251
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.193905302178
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 378

 Acceptance ratio <level 1>        (%)  =  73.8988
 Acceptance ratio <levels 1-2>     (%)  =  34.7675
 Diffusion constant           (Bohr^2)  = 4.7162E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2299.512632777070
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2293.388669592068
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2311.152432951345
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2328.916196310623
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.668199778873
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.747635222124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.607931221063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.528495777812
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 379

 Acceptance ratio <level 1>        (%)  =  73.8072
 Acceptance ratio <levels 1-2>     (%)  =  34.8419
 Diffusion constant           (Bohr^2)  = 4.7387E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2291.893220881672
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2286.452418400095
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2265.029019114289
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2243.605619828483
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.985039075448
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.025924871524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.031957010945
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.991071214869
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 380

 Acceptance ratio <level 1>        (%)  =  73.9690
 Acceptance ratio <levels 1-2>     (%)  =  34.8377
 Diffusion constant           (Bohr^2)  = 4.8070E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2291.049201772299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2284.993118120447
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2167.341275475427
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2049.689432830405
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.600320245721
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.812546844445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.772135066700
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.559908467975
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 381

 Acceptance ratio <level 1>        (%)  =  74.0365
 Acceptance ratio <levels 1-2>     (%)  =  34.9674
 Diffusion constant           (Bohr^2)  = 5.4449E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2278.816057857106
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2274.382596258336
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2156.336703309343
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2038.290810360350
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.977698192640
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.317713121357
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.484937137084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.144922208367
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 382

 Acceptance ratio <level 1>        (%)  =  73.7923
 Acceptance ratio <levels 1-2>     (%)  =  34.7447
 Diffusion constant           (Bohr^2)  = 4.9192E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2272.308599429254
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2267.878303629054
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2178.832612402894
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2089.786921176734
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.974532394071
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.127236036735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.967473946844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.814770304180
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 383

 Acceptance ratio <level 1>        (%)  =  73.7751
 Acceptance ratio <levels 1-2>     (%)  =  34.7303
 Diffusion constant           (Bohr^2)  = 4.6479E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2258.476067432740
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2252.897585012835
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.525634269719
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2122.153683526604
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.122719013776
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.931699187070
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.048666487120
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.239686313825
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 384

 Acceptance ratio <level 1>        (%)  =  73.5835
 Acceptance ratio <levels 1-2>     (%)  =  34.7289
 Diffusion constant           (Bohr^2)  = 4.3741E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2244.036843102549
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2240.221802414833
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2133.583014781517
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2026.944227148202
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.359277281586
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.142227808524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.891109789730
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.108159262792
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 385

 Acceptance ratio <level 1>        (%)  =  73.8644
 Acceptance ratio <levels 1-2>     (%)  =  34.9079
 Diffusion constant           (Bohr^2)  = 5.0058E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2239.090805987751
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2234.746998459390
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2194.127962959441
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2153.508927459492
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.888044122231
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.194879180836
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.043367889278
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.736532830673
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 386

 Acceptance ratio <level 1>        (%)  =  73.8616
 Acceptance ratio <levels 1-2>     (%)  =  34.7791
 Diffusion constant           (Bohr^2)  = 4.6899E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2256.106119213496
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2251.814409095045
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2337.212067226634
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2422.609725358225
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.835946712322
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.178877284424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.897974217321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.555043645219
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 387

 Acceptance ratio <level 1>        (%)  =  73.8528
 Acceptance ratio <levels 1-2>     (%)  =  34.6861
 Diffusion constant           (Bohr^2)  = 4.6876E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2250.112473216562
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2246.125650650850
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2222.810714841964
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2199.495779033079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.531059159583
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.646342041786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.152798273150
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.037515390946
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 388

 Acceptance ratio <level 1>        (%)  =  73.8249
 Acceptance ratio <levels 1-2>     (%)  =  34.5922
 Diffusion constant           (Bohr^2)  = 4.4597E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2249.084565713115
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2244.829751306880
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2190.691638284314
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2136.553525261748
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.799051000106
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.101485782046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.418699146486
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.116264364547
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 389

 Acceptance ratio <level 1>        (%)  =  73.7858
 Acceptance ratio <levels 1-2>     (%)  =  34.7377
 Diffusion constant           (Bohr^2)  = 4.8947E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2266.006086225823
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2260.505876204527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2202.894922923106
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2145.283969641684
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.044446615167
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.900857089501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.628498059890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.772087585556
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 390

 Acceptance ratio <level 1>        (%)  =  73.8770
 Acceptance ratio <levels 1-2>     (%)  =  34.7219
 Diffusion constant           (Bohr^2)  = 5.1245E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2273.423556549364
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2268.394534008961
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2182.836363394171
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2097.278192779381
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.573259134274
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.614476666902
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.622261415253
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.581043882625
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 391

 Acceptance ratio <level 1>        (%)  =  73.6449
 Acceptance ratio <levels 1-2>     (%)  =  34.7317
 Diffusion constant           (Bohr^2)  = 4.7015E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2260.632036448334
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2255.972950095217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2177.661051625050
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2099.349153154883
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.203322946989
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.252699848204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.180947177728
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.131570276512
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 392

 Acceptance ratio <level 1>        (%)  =  73.7872
 Acceptance ratio <levels 1-2>     (%)  =  34.6196
 Diffusion constant           (Bohr^2)  = 4.7317E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2278.826900296596
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2274.774310751228
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2188.687266104428
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2102.600221457628
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          47.596826139239
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.547042360198
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.043455600480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.093239379521
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 393

 Acceptance ratio <level 1>        (%)  =  73.8681
 Acceptance ratio <levels 1-2>     (%)  =  34.7210
 Diffusion constant           (Bohr^2)  = 4.5538E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2279.625121792433
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2274.858760478691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2522.329551469120
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2769.800342459550
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.310597907613
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.853591187918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.388028878757
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.845035598452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 394

 Acceptance ratio <level 1>        (%)  =  74.1690
 Acceptance ratio <levels 1-2>     (%)  =  34.9284
 Diffusion constant           (Bohr^2)  = 5.0081E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2276.250875098374
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2270.428584541625
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2281.646501618247
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2292.864418694869
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.366527150620
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.392715098616
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.499917942140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.473729994144
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 395

 Acceptance ratio <level 1>        (%)  =  73.8825
 Acceptance ratio <levels 1-2>     (%)  =  34.5387
 Diffusion constant           (Bohr^2)  = 4.5880E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2282.336967721995
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2276.576873407837
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2262.643806071538
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2248.710738735238
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.304330908028
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.566937954157
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.459275923689
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.196668877560
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 396

 Acceptance ratio <level 1>        (%)  =  73.9300
 Acceptance ratio <levels 1-2>     (%)  =  34.6596
 Diffusion constant           (Bohr^2)  = 5.0232E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2265.251814575655
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2260.486654133801
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2324.417569871579
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2388.348485609356
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.309397035725
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.541753182824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -52.734698894208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.502342747109
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 397

 Acceptance ratio <level 1>        (%)  =  73.9486
 Acceptance ratio <levels 1-2>     (%)  =  34.5671
 Diffusion constant           (Bohr^2)  = 4.8469E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2287.208582559354
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2281.020611234899
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2323.579034692446
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2366.137458149993
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.732207918325
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.106397813368
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.779956030914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.405766135872
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 398

 Acceptance ratio <level 1>        (%)  =  73.9179
 Acceptance ratio <levels 1-2>     (%)  =  34.6447
 Diffusion constant           (Bohr^2)  = 4.9065E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2294.366930994068
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2287.920094638310
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2300.259248391882
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2312.598402145455
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.991072949629
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.443320798720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.833935007767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.381687158676
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 399

 Acceptance ratio <level 1>        (%)  =  73.8802
 Acceptance ratio <levels 1-2>     (%)  =  34.6005
 Diffusion constant           (Bohr^2)  = 5.3906E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2298.512819016538
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2292.756827109709
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2295.127481672764
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2297.498136235817
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.300228500700
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.737812958106
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.421013656134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.983429198728
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 400

 Acceptance ratio <level 1>        (%)  =  73.7798
 Acceptance ratio <levels 1-2>     (%)  =  34.6066
 Diffusion constant           (Bohr^2)  = 5.0945E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2312.695068124012
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2306.986262822192
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2191.725518870260
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2076.464774918329
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.253041895691
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.796679536824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.400214398708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.856576757575
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 401

 Acceptance ratio <level 1>        (%)  =  73.7123
 Acceptance ratio <levels 1-2>     (%)  =  34.6698
 Diffusion constant           (Bohr^2)  = 4.9215E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2298.097517556357
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2291.937436070132
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2334.323257992483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2376.709079914834
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.704318080095
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.279167115825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.643170574407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.068321538677
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 402

 Acceptance ratio <level 1>        (%)  =  73.9249
 Acceptance ratio <levels 1-2>     (%)  =  34.6661
 Diffusion constant           (Bohr^2)  = 4.9706E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2288.029522866680
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2281.749229549265
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2316.579367846000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2351.409506142737
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.824529911286
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.478299654548
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.935838437128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.282068693866
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 403

 Acceptance ratio <level 1>        (%)  =  73.9253
 Acceptance ratio <levels 1-2>     (%)  =  34.6680
 Diffusion constant           (Bohr^2)  = 4.5390E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2289.198397052105
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2283.085204675265
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2289.940611739977
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2296.796018804688
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.657428970711
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.292935196221
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.753568893476
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.118062667965
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 404

 Acceptance ratio <level 1>        (%)  =  73.8932
 Acceptance ratio <levels 1-2>     (%)  =  34.6266
 Diffusion constant           (Bohr^2)  = 4.2937E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2307.000393718516
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2300.041484418071
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2311.877064698648
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2323.712644979224
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.503145894315
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.748223268677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.436695543183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.191618168821
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 405

 Acceptance ratio <level 1>        (%)  =  74.0909
 Acceptance ratio <levels 1-2>     (%)  =  34.6522
 Diffusion constant           (Bohr^2)  = 4.5666E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2316.628339739757
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2309.644701384570
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2268.266276011850
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2226.887850639129
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.527874949058
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.151674985286
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.172794792763
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.548994756535
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 406

 Acceptance ratio <level 1>        (%)  =  73.8825
 Acceptance ratio <levels 1-2>     (%)  =  34.5903
 Diffusion constant           (Bohr^2)  = 4.9530E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2311.705763800412
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2304.310382214485
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2263.259421224734
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2222.208460234982
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.939618179797
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.275281951983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.231728138434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.896064366249
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 407

 Acceptance ratio <level 1>        (%)  =  73.9244
 Acceptance ratio <levels 1-2>     (%)  =  34.5838
 Diffusion constant           (Bohr^2)  = 4.8487E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2324.683687314463
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2316.676677009326
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2654.023785980021
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2991.370894950717
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.551246899007
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.928909460169
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.707811318449
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.330148757287
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 408

 Acceptance ratio <level 1>        (%)  =  73.8170
 Acceptance ratio <levels 1-2>     (%)  =  34.5215
 Diffusion constant           (Bohr^2)  = 4.8283E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2330.002178288260
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2322.369930946145
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2249.670133293288
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2176.970335640432
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.176483935985
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.784776600742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.480162128500
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.871869463743
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 409

 Acceptance ratio <level 1>        (%)  =  73.9118
 Acceptance ratio <levels 1-2>     (%)  =  34.5038
 Diffusion constant           (Bohr^2)  = 5.2324E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2328.090585343003
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2320.850109622179
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2305.277402413062
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2289.704695203943
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.784712314694
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.141262864671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.994615930507
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.638065380530
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 410

 Acceptance ratio <level 1>        (%)  =  73.9537
 Acceptance ratio <levels 1-2>     (%)  =  34.5740
 Diffusion constant           (Bohr^2)  = 5.2367E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2333.462412450529
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2325.397426430028
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2304.047311445477
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2282.697196460927
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.609222614373
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.256059435603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.830452416163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.183615594932
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 411

 Acceptance ratio <level 1>        (%)  =  73.8951
 Acceptance ratio <levels 1-2>     (%)  =  34.5429
 Diffusion constant           (Bohr^2)  = 4.8884E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2340.743871730967
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2333.665677915404
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2233.261087792034
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2132.856497668664
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.622430409433
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.615534325943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.998989149708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.005885233198
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 412

 Acceptance ratio <level 1>        (%)  =  73.9904
 Acceptance ratio <levels 1-2>     (%)  =  34.5866
 Diffusion constant           (Bohr^2)  = 5.3128E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2325.710877289470
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2318.367668045225
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2218.448445193226
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2118.529222341227
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.887445838116
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.471150612806
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.328044822484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.744340047793
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 413

 Acceptance ratio <level 1>        (%)  =  73.7100
 Acceptance ratio <levels 1-2>     (%)  =  34.3969
 Diffusion constant           (Bohr^2)  = 4.8094E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2311.090276781077
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2304.156037260149
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2425.790211206811
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2547.424385153472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.478476114798
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.055439626688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.775399078200
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.198435566310
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 414

 Acceptance ratio <level 1>        (%)  =  73.8132
 Acceptance ratio <levels 1-2>     (%)  =  34.5094
 Diffusion constant           (Bohr^2)  = 4.5955E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2292.053084079668
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2287.449630200993
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2396.441353054099
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2505.433075907205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          48.147690472546
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.385453922236
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.819429330099
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.581665880408
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 415

 Acceptance ratio <level 1>        (%)  =  73.8179
 Acceptance ratio <levels 1-2>     (%)  =  34.4764
 Diffusion constant           (Bohr^2)  = 4.4935E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2298.953131209794
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2292.077254634276
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2253.610587065009
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2215.143919495742
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.420113169390
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.899909997600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.602075394179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.122278565969
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 416

 Acceptance ratio <level 1>        (%)  =  73.7667
 Acceptance ratio <levels 1-2>     (%)  =  34.4448
 Diffusion constant           (Bohr^2)  = 4.6086E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2297.544040009622
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2290.847295382600
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2264.791972002157
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2238.736648621715
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.240981220893
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.144267416565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.475025119398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.571738923725
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 417

 Acceptance ratio <level 1>        (%)  =  73.9188
 Acceptance ratio <levels 1-2>     (%)  =  34.4466
 Diffusion constant           (Bohr^2)  = 4.9877E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2306.303596087049
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2299.886377919428
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2309.337593189117
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2318.788808458806
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.961454761492
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.134892825138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.923248960876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.749810897230
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 418

 Acceptance ratio <level 1>        (%)  =  74.0732
 Acceptance ratio <levels 1-2>     (%)  =  34.6201
 Diffusion constant           (Bohr^2)  = 4.8998E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2300.083070677551
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2293.066587433439
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2570.309200431653
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2847.551813429867
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.560719837983
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.961133313775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.580573531218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.180160055426
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 419

 Acceptance ratio <level 1>        (%)  =  73.9969
 Acceptance ratio <levels 1-2>     (%)  =  34.5285
 Diffusion constant           (Bohr^2)  = 5.2974E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2302.968903359486
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2296.743336774184
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2305.964847810616
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2315.186358847048
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.769803179173
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.865705473921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.646767030053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.550864735305
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 420

 Acceptance ratio <level 1>        (%)  =  73.8332
 Acceptance ratio <levels 1-2>     (%)  =  34.3657
 Diffusion constant           (Bohr^2)  = 4.7391E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2312.038979007029
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2305.674834373389
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2364.776032316452
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2423.877230259516
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          49.908381227511
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.433718454175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.039215089960
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.513877863296
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 421

 Acceptance ratio <level 1>        (%)  =  73.9272
 Acceptance ratio <levels 1-2>     (%)  =  34.3899
 Diffusion constant           (Bohr^2)  = 4.5429E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2309.402194353819
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2302.661069076034
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2189.866155985446
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2077.071242894859
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.285361871655
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.789557669418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.838729649375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.334533851612
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 422

 Acceptance ratio <level 1>        (%)  =  73.9118
 Acceptance ratio <levels 1-2>     (%)  =  34.4922
 Diffusion constant           (Bohr^2)  = 4.6737E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2304.044611089474
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2297.289921810380
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2222.549986183837
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2147.810050557294
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.298925872964
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.751124049060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.505325737152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.053127561056
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 423

 Acceptance ratio <level 1>        (%)  =  74.0630
 Acceptance ratio <levels 1-2>     (%)  =  34.6415
 Diffusion constant           (Bohr^2)  = 5.2805E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2316.961861617350
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2308.749393857824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2260.495696218462
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2212.241998579100
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.756704353397
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.997501021167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.990631421288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.749834753518
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 424

 Acceptance ratio <level 1>        (%)  =  74.0220
 Acceptance ratio <levels 1-2>     (%)  =  34.5336
 Diffusion constant           (Bohr^2)  = 4.5594E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2319.663677148118
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2311.109873515775
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2231.575764317207
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2152.041655118639
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.098040226214
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.301791862798
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.284248235303
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.080496598719
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 425

 Acceptance ratio <level 1>        (%)  =  74.0137
 Acceptance ratio <levels 1-2>     (%)  =  34.5373
 Diffusion constant           (Bohr^2)  = 4.1941E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2302.021939729828
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2294.817417472801
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2486.815302750282
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2678.813188027761
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.748758850898
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.814256091833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.332912877307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.267415636371
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 426

 Acceptance ratio <level 1>        (%)  =  74.0086
 Acceptance ratio <levels 1-2>     (%)  =  34.4620
 Diffusion constant           (Bohr^2)  = 4.9896E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2285.131556427894
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2277.034745025843
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2326.920851429516
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2376.806957833189
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.641047995923
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.806845245470
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.597731663162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.431934413615
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 427

 Acceptance ratio <level 1>        (%)  =  74.0504
 Acceptance ratio <levels 1-2>     (%)  =  34.6038
 Diffusion constant           (Bohr^2)  = 4.8746E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2288.595379335623
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2281.419380849982
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2281.278027872095
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2281.136674894207
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.720235079512
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.863869275890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.060292267058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.916658070679
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 428

 Acceptance ratio <level 1>        (%)  =  73.9002
 Acceptance ratio <levels 1-2>     (%)  =  34.4248
 Diffusion constant           (Bohr^2)  = 4.4859E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2307.691576632255
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2300.289995350496
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2352.089461364299
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2403.888927378103
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.945817875630
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.983962136790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.473166833620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.435022572459
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 429

 Acceptance ratio <level 1>        (%)  =  73.7895
 Acceptance ratio <levels 1-2>     (%)  =  34.3564
 Diffusion constant           (Bohr^2)  = 4.5665E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2320.382557952873
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2313.912236078143
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2333.209741785836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2352.507247493529
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          50.014558468600
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.271073381254
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.180755338115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.924240425461
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 430

 Acceptance ratio <level 1>        (%)  =  73.8114
 Acceptance ratio <levels 1-2>     (%)  =  34.2945
 Diffusion constant           (Bohr^2)  = 4.6453E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2315.272187000508
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2307.737343835240
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2410.303892584818
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2512.870441334396
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.079079759139
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.507843139763
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.958622046643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.529858666019
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 431

 Acceptance ratio <level 1>        (%)  =  74.0667
 Acceptance ratio <levels 1-2>     (%)  =  34.4545
 Diffusion constant           (Bohr^2)  = 4.8422E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2323.015309888880
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2315.475261028319
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2428.917448367241
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2542.359635706163
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.084285454432
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.441545114642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.928020886307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.570761226097
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 432

 Acceptance ratio <level 1>        (%)  =  73.9788
 Acceptance ratio <levels 1-2>     (%)  =  34.3620
 Diffusion constant           (Bohr^2)  = 4.9351E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2340.711493606334
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2332.431591421079
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2276.677441416242
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2220.923291411405
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.824138779125
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.853462017126
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.432941550399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.403618312399
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 433

 Acceptance ratio <level 1>        (%)  =  73.8146
 Acceptance ratio <levels 1-2>     (%)  =  34.2518
 Diffusion constant           (Bohr^2)  = 4.6103E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2352.234927782685
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2343.639851237017
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2282.836284438450
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2222.032717639882
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.139313139539
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          94.305441145988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.508347652836
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.342219646386
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 434

 Acceptance ratio <level 1>        (%)  =  73.9621
 Acceptance ratio <levels 1-2>     (%)  =  34.3573
 Diffusion constant           (Bohr^2)  = 4.6009E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2353.002069035323
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2343.992022099164
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2257.926443501266
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2171.860864903369
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.554283530030
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          94.346396211147
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.229535536763
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.437422855646
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 435

 Acceptance ratio <level 1>        (%)  =  74.0597
 Acceptance ratio <levels 1-2>     (%)  =  34.4429
 Diffusion constant           (Bohr^2)  = 4.6431E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2346.014402054665
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2337.702390723594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2272.445456679235
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2207.188522634875
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          51.856247924941
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          94.198832412774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.061001903189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.718417415357
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 436

 Acceptance ratio <level 1>        (%)  =  74.0760
 Acceptance ratio <levels 1-2>     (%)  =  34.4810
 Diffusion constant           (Bohr^2)  = 4.8576E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2356.016633580150
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2346.583220799314
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2262.279185989573
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2177.975151179834
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.977649374706
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          94.525330602430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.060968572452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.513287344729
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 437

 Acceptance ratio <level 1>        (%)  =  74.1420
 Acceptance ratio <levels 1-2>     (%)  =  34.4238
 Diffusion constant           (Bohr^2)  = 4.8130E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2368.672047243602
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2359.224301384983
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2448.900322925923
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2538.576344466862
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.991982452490
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          94.883706982969
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.840794061219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.949069530740
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 438

 Acceptance ratio <level 1>        (%)  =  74.1629
 Acceptance ratio <levels 1-2>     (%)  =  34.3076
 Diffusion constant           (Bohr^2)  = 4.8696E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2361.682160358504
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2352.524811781369
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2274.221295830473
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2195.917779879575
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.701585171005
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.131103477988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.397378383554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.967860076571
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 439

 Acceptance ratio <level 1>        (%)  =  74.0127
 Acceptance ratio <levels 1-2>     (%)  =  34.2690
 Diffusion constant           (Bohr^2)  = 4.6994E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2379.097173823629
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2368.756696196701
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2327.017747163455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2285.278798130209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.884714220800
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.890093067455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.717076625749
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.711697779094
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 440

 Acceptance ratio <level 1>        (%)  =  73.9951
 Acceptance ratio <levels 1-2>     (%)  =  34.2248
 Diffusion constant           (Bohr^2)  = 4.7075E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2375.149579627799
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2365.244111066845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2365.750726793226
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2366.257342519606
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.449705154824
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.138273063561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.959757947037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.271190038301
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 441

 Acceptance ratio <level 1>        (%)  =  74.2685
 Acceptance ratio <levels 1-2>     (%)  =  34.4843
 Diffusion constant           (Bohr^2)  = 5.1639E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2385.153091206948
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2374.389763427852
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2442.865504486348
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2511.341245544843
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.307564372966
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.244185235081
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.837102440562
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.900481578447
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 442

 Acceptance ratio <level 1>        (%)  =  74.1360
 Acceptance ratio <levels 1-2>     (%)  =  34.3406
 Diffusion constant           (Bohr^2)  = 4.8378E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2387.323109396879
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2376.562437777618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2318.754374458113
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2260.946311138608
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.304908213132
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.668992099465
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.346600135748
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.982516249415
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 443

 Acceptance ratio <level 1>        (%)  =  74.0234
 Acceptance ratio <levels 1-2>     (%)  =  34.3080
 Diffusion constant           (Bohr^2)  = 4.4250E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2406.368487750583
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2395.936429660490
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2389.757432622945
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2383.578435585399
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.976294683964
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.363879869196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.679009632775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.291424447543
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 444

 Acceptance ratio <level 1>        (%)  =  73.8416
 Acceptance ratio <levels 1-2>     (%)  =  34.1048
 Diffusion constant           (Bohr^2)  = 4.2094E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2415.695752506807
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2406.245248509676
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2280.494126777581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2154.743005045486
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.994740591002
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.087073823398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.289880897657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.197547665261
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 445

 Acceptance ratio <level 1>        (%)  =  73.8946
 Acceptance ratio <levels 1-2>     (%)  =  34.3299
 Diffusion constant           (Bohr^2)  = 4.7073E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2412.559567641550
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2402.704765036040
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2271.126862462597
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2139.548959889155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.399039199381
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.296136654484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.066531510903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.169434055800
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 446

 Acceptance ratio <level 1>        (%)  =  74.0244
 Acceptance ratio <levels 1-2>     (%)  =  34.2936
 Diffusion constant           (Bohr^2)  = 5.0500E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2408.436209216931
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2397.544198035386
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2342.064444814350
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2286.584691593314
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.436247775415
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.349971803365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.314551176354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.400827148404
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 447

 Acceptance ratio <level 1>        (%)  =  73.8653
 Acceptance ratio <levels 1-2>     (%)  =  34.2067
 Diffusion constant           (Bohr^2)  = 4.4826E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2387.453718657974
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2377.915579162220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2372.770752773089
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2367.625926383956
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.082376089625
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.291257856742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.794965967044
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.586084199927
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 448

 Acceptance ratio <level 1>        (%)  =  73.9183
 Acceptance ratio <levels 1-2>     (%)  =  34.2071
 Diffusion constant           (Bohr^2)  = 4.7279E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2383.063944626110
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2372.465371017836
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2398.745806789273
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2425.026242560710
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.142810202145
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.078572780843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.274476436265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.338713857567
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 449

 Acceptance ratio <level 1>        (%)  =  74.0718
 Acceptance ratio <levels 1-2>     (%)  =  34.3406
 Diffusion constant           (Bohr^2)  = 5.2394E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2364.134468974027
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2353.769484660236
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2369.524538467570
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2385.279592274903
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.909220907662
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.414470081485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.428356487991
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.923107314167
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 450

 Acceptance ratio <level 1>        (%)  =  73.9100
 Acceptance ratio <levels 1-2>     (%)  =  34.1760
 Diffusion constant           (Bohr^2)  = 4.7759E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2363.006707257687
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2353.402888021122
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2357.427088322499
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2361.451288623874
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.148055830435
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.500495547057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.199747990606
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.847308273984
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 451

 Acceptance ratio <level 1>        (%)  =  73.8997
 Acceptance ratio <levels 1-2>     (%)  =  34.1978
 Diffusion constant           (Bohr^2)  = 5.1286E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2363.268767240036
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2353.752612235526
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2408.576010108980
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2463.399407982436
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.060391598381
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.544396821902
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.616101462215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.132096238694
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 452

 Acceptance ratio <level 1>        (%)  =  74.0016
 Acceptance ratio <levels 1-2>     (%)  =  34.1685
 Diffusion constant           (Bohr^2)  = 4.6817E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2365.811991905586
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2356.997453790334
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2440.360924260051
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2523.724394729767
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.358774709122
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.759304243855
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.530285620639
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.129756085906
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 453

 Acceptance ratio <level 1>        (%)  =  74.0100
 Acceptance ratio <levels 1-2>     (%)  =  34.1364
 Diffusion constant           (Bohr^2)  = 4.5148E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2381.022346933523
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2371.596030889502
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2309.381669796463
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2247.167308703423
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          52.970552637891
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.041046237682
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.606938000296
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.536444400505
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 454

 Acceptance ratio <level 1>        (%)  =  74.2346
 Acceptance ratio <levels 1-2>     (%)  =  34.3699
 Diffusion constant           (Bohr^2)  = 4.7879E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2381.631857607078
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2371.294351201900
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2324.028604668103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2276.762858134306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.881742999048
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.127371650880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.023873715996
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.778245064164
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 455

 Acceptance ratio <level 1>        (%)  =  74.0290
 Acceptance ratio <levels 1-2>     (%)  =  34.0811
 Diffusion constant           (Bohr^2)  = 4.6631E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2395.660873245334
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2384.418093185085
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2358.458882283780
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.499671382474
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.787016654120
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.076902866807
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.139598749691
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.849712537005
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 456

 Acceptance ratio <level 1>        (%)  =  74.0602
 Acceptance ratio <levels 1-2>     (%)  =  34.2211
 Diffusion constant           (Bohr^2)  = 4.8350E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2395.197964438664
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2383.502880069741
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2422.810539725199
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2462.118199380658
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.239320962794
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.578975941848
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.452870491778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.113215512724
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 457

 Acceptance ratio <level 1>        (%)  =  74.1620
 Acceptance ratio <levels 1-2>     (%)  =  34.2048
 Diffusion constant           (Bohr^2)  = 5.1739E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2399.483099042463
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2389.017868046762
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2404.117715072126
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2419.217562097489
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.009467589571
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.648582779557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.561429705740
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.922314515753
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 458

 Acceptance ratio <level 1>        (%)  =  74.2490
 Acceptance ratio <levels 1-2>     (%)  =  34.2243
 Diffusion constant           (Bohr^2)  = 5.1635E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2406.248458486901
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2396.377394432502
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2423.641740848760
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2450.906087265018
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.415300648270
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.381458593411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.945724959052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.979567013911
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 459

 Acceptance ratio <level 1>        (%)  =  74.1402
 Acceptance ratio <levels 1-2>     (%)  =  34.2992
 Diffusion constant           (Bohr^2)  = 4.6319E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2414.396208906009
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2403.186183258423
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2314.593038767623
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2225.999894276822
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.754262241457
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.080809199238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.952011409910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.625464452130
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 460

 Acceptance ratio <level 1>        (%)  =  73.9309
 Acceptance ratio <levels 1-2>     (%)  =  34.0420
 Diffusion constant           (Bohr^2)  = 5.2418E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2412.328041744508
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2402.406152227635
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2378.173548324043
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2353.940944420450
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.466126110744
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.516755534419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.527658280660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.477028856985
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 461

 Acceptance ratio <level 1>        (%)  =  74.0951
 Acceptance ratio <levels 1-2>     (%)  =  34.2843
 Diffusion constant           (Bohr^2)  = 5.0949E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2410.188736774697
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2398.854475230738
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2447.338935199401
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2495.823395168064
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.878498137829
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.424595529889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.815195879758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.269098487699
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 462

 Acceptance ratio <level 1>        (%)  =  74.1323
 Acceptance ratio <levels 1-2>     (%)  =  34.1602
 Diffusion constant           (Bohr^2)  = 4.9605E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2416.918372263372
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2406.207268327091
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2360.167842506050
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2314.128416685009
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.255340530152
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.406378725239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.700255952906
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.549217757818
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 463

 Acceptance ratio <level 1>        (%)  =  74.0834
 Acceptance ratio <levels 1-2>     (%)  =  34.1076
 Diffusion constant           (Bohr^2)  = 4.7026E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2422.448232866917
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2412.218735478941
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2428.919392095866
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2445.620048712792
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.773733981847
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.038954185155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.028660625758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.763440422450
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 464

 Acceptance ratio <level 1>        (%)  =  74.0909
 Acceptance ratio <levels 1-2>     (%)  =  34.1490
 Diffusion constant           (Bohr^2)  = 4.7896E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2421.915302664182
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2410.185038967108
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2382.592052464493
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2354.999065961877
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.274500290944
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.321851294556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.563028546871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.515677543259
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 465

 Acceptance ratio <level 1>        (%)  =  74.1248
 Acceptance ratio <levels 1-2>     (%)  =  34.2122
 Diffusion constant           (Bohr^2)  = 4.9474E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2427.289560012987
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2416.399129481822
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2352.231448521889
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2288.063767561955
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.434667125035
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.804456422807
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.625072751760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.255283453988
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 466

 Acceptance ratio <level 1>        (%)  =  74.0425
 Acceptance ratio <levels 1-2>     (%)  =  34.1146
 Diffusion constant           (Bohr^2)  = 4.9245E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2409.252411418962
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2397.933593806192
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2365.052760596478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.171927386765
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.863054206641
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.133115449699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.198036082585
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.927974839526
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 467

 Acceptance ratio <level 1>        (%)  =  74.1099
 Acceptance ratio <levels 1-2>     (%)  =  34.1825
 Diffusion constant           (Bohr^2)  = 4.7789E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2410.747454508616
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2400.763998272693
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2476.788854592255
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2552.813710911817
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.527692829792
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.370586885851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.353654676668
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.510760620609
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 468

 Acceptance ratio <level 1>        (%)  =  74.0825
 Acceptance ratio <levels 1-2>     (%)  =  34.2615
 Diffusion constant           (Bohr^2)  = 5.0455E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2400.386296031502
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2390.256470266680
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2795.006776224558
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3199.757082182435
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.674062358693
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.043965524236
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.097971536742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.728068371199
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 469

 Acceptance ratio <level 1>        (%)  =  74.1476
 Acceptance ratio <levels 1-2>     (%)  =  34.2085
 Diffusion constant           (Bohr^2)  = 4.5540E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2413.726358057646
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2403.319743111711
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2523.531529971021
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2643.743316830330
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.950851539806
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.436569447098
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.373368495139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.887650587847
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 470

 Acceptance ratio <level 1>        (%)  =  73.9927
 Acceptance ratio <levels 1-2>     (%)  =  34.0653
 Diffusion constant           (Bohr^2)  = 4.2223E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2417.135629449598
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2406.978632757311
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2393.329666782204
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2379.680700807097
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.701233286159
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.331607694157
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.801233578232
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.170859170233
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 471

 Acceptance ratio <level 1>        (%)  =  74.0090
 Acceptance ratio <levels 1-2>     (%)  =  34.1792
 Diffusion constant           (Bohr^2)  = 4.8620E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2418.767394314008
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2408.836801131802
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2863.352454907270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3317.868108682738
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.474829776077
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.031332884849
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.423827006437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.867323897665
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 472

 Acceptance ratio <level 1>        (%)  =  74.1044
 Acceptance ratio <levels 1-2>     (%)  =  34.1160
 Diffusion constant           (Bohr^2)  = 4.3975E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2413.904238279986
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2403.795528421177
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2430.230347486019
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2456.665166550862
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.652946452680
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.339735637615
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.930721558529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.243932373594
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 473

 Acceptance ratio <level 1>        (%)  =  74.1671
 Acceptance ratio <levels 1-2>     (%)  =  34.0951
 Diffusion constant           (Bohr^2)  = 4.5844E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2414.350499655980
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2402.869565154300
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2339.535130438504
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2276.200695722708
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.025171095551
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.535114839708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.698863559968
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.188919815811
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 474

 Acceptance ratio <level 1>        (%)  =  74.0685
 Acceptance ratio <levels 1-2>     (%)  =  34.0602
 Diffusion constant           (Bohr^2)  = 5.1521E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2411.571382036497
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2401.045622144215
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2378.957653974181
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2356.869685804146
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.069996486153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.182029426960
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.997548720199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.885515779392
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 475

 Acceptance ratio <level 1>        (%)  =  74.0839
 Acceptance ratio <levels 1-2>     (%)  =  34.0853
 Diffusion constant           (Bohr^2)  = 4.9248E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2404.687120504383
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2391.548569635834
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2398.781782085658
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2406.014994535483
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.682787462420
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.514236999480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.244465863052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.413016325992
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 476

 Acceptance ratio <level 1>        (%)  =  74.2220
 Acceptance ratio <levels 1-2>     (%)  =  34.1662
 Diffusion constant           (Bohr^2)  = 4.4094E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2389.843882232746
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2378.114883782116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2389.559456864651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2401.004029947186
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.273235044502
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.760174327974
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.520605741694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.033666458222
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 477

 Acceptance ratio <level 1>        (%)  =  74.0625
 Acceptance ratio <levels 1-2>     (%)  =  34.0932
 Diffusion constant           (Bohr^2)  = 4.5031E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2400.442427547978
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2390.357879557719
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2420.603400518455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2450.848921479190
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.628784584130
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.623911623465
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.018895080285
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.023768040950
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 478

 Acceptance ratio <level 1>        (%)  =  74.1267
 Acceptance ratio <levels 1-2>     (%)  =  34.0867
 Diffusion constant           (Bohr^2)  = 4.3568E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2400.234396987962
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2389.294104001547
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2412.608305589957
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2435.922507178368
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.484529580285
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.020026984560
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.800022035829
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.264524631554
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 479

 Acceptance ratio <level 1>        (%)  =  74.0323
 Acceptance ratio <levels 1-2>     (%)  =  34.0704
 Diffusion constant           (Bohr^2)  = 4.7225E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2402.277904207572
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2389.929464406152
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2361.353371019906
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.777277633660
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.892676395291
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.272604974162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.194428560086
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.814499981215
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 480

 Acceptance ratio <level 1>        (%)  =  74.2983
 Acceptance ratio <levels 1-2>     (%)  =  34.1309
 Diffusion constant           (Bohr^2)  = 4.4881E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2407.385061437974
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2395.711329994067
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.896085511501
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2390.080841028936
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.217968037778
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.202206816174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.502235906471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.517997128075
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 481

 Acceptance ratio <level 1>        (%)  =  74.2606
 Acceptance ratio <levels 1-2>     (%)  =  34.0076
 Diffusion constant           (Bohr^2)  = 4.5888E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2411.785008842128
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2399.924258785390
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2421.053380724555
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2442.182502663719
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.404986650609
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.173724454277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.531600190932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.762862387264
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 482

 Acceptance ratio <level 1>        (%)  =  74.0137
 Acceptance ratio <levels 1-2>     (%)  =  33.9011
 Diffusion constant           (Bohr^2)  = 5.0306E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2412.456736819467
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2400.192994993871
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2362.470940410622
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2324.748885827372
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.807978419466
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.668750010838
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.585055099254
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.724283507882
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 483

 Acceptance ratio <level 1>        (%)  =  74.1774
 Acceptance ratio <levels 1-2>     (%)  =  34.1146
 Diffusion constant           (Bohr^2)  = 4.6845E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2403.131219889929
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2391.446756871706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2459.230781515412
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2527.014806159119
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.228699612093
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.970369119172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.592128484308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.850458977229
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 484

 Acceptance ratio <level 1>        (%)  =  74.0206
 Acceptance ratio <levels 1-2>     (%)  =  34.0532
 Diffusion constant           (Bohr^2)  = 5.1084E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2387.568389984061
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2376.051540762989
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2369.658332637112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2363.265124511237
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.061085814944
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.716605580887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.249833476486
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.594313710543
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 485

 Acceptance ratio <level 1>        (%)  =  74.1620
 Acceptance ratio <levels 1-2>     (%)  =  34.1062
 Diffusion constant           (Bohr^2)  = 5.0380E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2387.996928117293
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2377.376001645984
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2325.279226973376
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2273.182452300769
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.165163065180
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.578372445369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.447188609811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.033979229622
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 486

 Acceptance ratio <level 1>        (%)  =  74.0360
 Acceptance ratio <levels 1-2>     (%)  =  34.0220
 Diffusion constant           (Bohr^2)  = 5.0125E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2367.393027814605
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2357.584971599573
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2995.888444271035
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3634.191916942498
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          53.352292808903
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.302466522800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.900947035490
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.950773321594
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 487

 Acceptance ratio <level 1>        (%)  =  74.0165
 Acceptance ratio <levels 1-2>     (%)  =  34.0365
 Diffusion constant           (Bohr^2)  = 5.1735E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2382.934638604770
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2371.820516207309
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2357.874699520264
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2343.928882833218
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.658358991332
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.801085271134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.236478569025
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.093752289223
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 488

 Acceptance ratio <level 1>        (%)  =  74.0267
 Acceptance ratio <levels 1-2>     (%)  =  33.9727
 Diffusion constant           (Bohr^2)  = 4.9933E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2400.557087997073
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2389.118398510199
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2439.419369278734
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2489.720340047272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.982926080745
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.046672275666
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.260610886142
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.196864691222
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 489

 Acceptance ratio <level 1>        (%)  =  73.9011
 Acceptance ratio <levels 1-2>     (%)  =  33.9188
 Diffusion constant           (Bohr^2)  = 4.9205E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2389.891582560324
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2378.188247257413
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2428.478471950918
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2478.768696644424
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.247571896783
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.814878236934
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.479977691851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.912671351700
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 490

 Acceptance ratio <level 1>        (%)  =  73.9342
 Acceptance ratio <levels 1-2>     (%)  =  33.9500
 Diffusion constant           (Bohr^2)  = 4.6146E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2394.977621547731
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2383.708577645198
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2326.220344484442
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2268.732111323686
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.813280496404
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.989196176008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.305740467765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.129824788162
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 491

 Acceptance ratio <level 1>        (%)  =  74.1150
 Acceptance ratio <levels 1-2>     (%)  =  34.0430
 Diffusion constant           (Bohr^2)  = 4.7473E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2405.036494527995
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2393.764252239589
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2433.306823716762
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2472.849395193935
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          54.816478882277
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.337319944701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.028161298855
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.507320236431
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 492

 Acceptance ratio <level 1>        (%)  =  74.1988
 Acceptance ratio <levels 1-2>     (%)  =  34.1071
 Diffusion constant           (Bohr^2)  = 4.8952E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2406.188808509764
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2393.469117148608
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2334.574110183773
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2275.679103218937
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.263927955027
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.162202948112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.194617706388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.296342713302
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 493

 Acceptance ratio <level 1>        (%)  =  74.1467
 Acceptance ratio <levels 1-2>     (%)  =  34.0648
 Diffusion constant           (Bohr^2)  = 5.2196E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2408.697725656896
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2396.563049996438
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2462.223911755130
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2527.884773513821
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.678912254329
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.369395310477
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.041769324336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.351286268188
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 494

 Acceptance ratio <level 1>        (%)  =  74.1634
 Acceptance ratio <levels 1-2>     (%)  =  34.0206
 Diffusion constant           (Bohr^2)  = 4.9327E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2422.824370018886
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2410.476094295505
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2474.517905335207
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2538.559716374909
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.892512317252
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.597914889202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.858246729271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.152844157320
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 495

 Acceptance ratio <level 1>        (%)  =  74.3359
 Acceptance ratio <levels 1-2>     (%)  =  34.0425
 Diffusion constant           (Bohr^2)  = 4.8767E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2433.466256557187
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2421.302050926892
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2288.511095455836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2155.720139984779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.708442224165
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.225656530743
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.365924090203
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.848709783625
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 496

 Acceptance ratio <level 1>        (%)  =  74.0327
 Acceptance ratio <levels 1-2>     (%)  =  33.8853
 Diffusion constant           (Bohr^2)  = 4.8953E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2431.480642868550
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2419.310353807410
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2466.860224607025
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2514.410095406640
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.714525655010
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.405445722595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.082511202354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.391591134770
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 497

 Acceptance ratio <level 1>        (%)  =  73.9774
 Acceptance ratio <levels 1-2>     (%)  =  33.8849
 Diffusion constant           (Bohr^2)  = 4.6366E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2443.916153297178
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2430.906348668831
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2398.813108162887
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2366.719867656942
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.554041222217
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.061742114697
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.253227467407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.745526574927
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 498

 Acceptance ratio <level 1>        (%)  =  74.1592
 Acceptance ratio <levels 1-2>     (%)  =  33.9230
 Diffusion constant           (Bohr^2)  = 5.1429E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2450.233867635447
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2437.203424133164
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2395.686274807184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2354.169125481205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.574680096153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.407208229052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.218982824737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.386454691838
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 499

 Acceptance ratio <level 1>        (%)  =  74.2662
 Acceptance ratio <levels 1-2>     (%)  =  33.9639
 Diffusion constant           (Bohr^2)  = 4.8372E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2454.940698055692
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2442.005709193289
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2418.854538111689
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2395.703367030088
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.479225456273
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.983824137330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.167034007027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.662435325970
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 500

 Acceptance ratio <level 1>        (%)  =  74.3029
 Acceptance ratio <levels 1-2>     (%)  =  34.0537
 Diffusion constant           (Bohr^2)  = 4.6827E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2475.367991239362
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2461.206893668091
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2477.601428384020
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2493.995963099949
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.705334165142
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.188637488193
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.286040646820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.802737323769
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 501

 Acceptance ratio <level 1>        (%)  =  74.0964
 Acceptance ratio <levels 1-2>     (%)  =  33.8923
 Diffusion constant           (Bohr^2)  = 4.8420E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2463.511415242845
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2450.760381173851
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2501.991066536289
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2553.221751898726
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.295270662865
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.927094144116
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.808434488483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.176611007232
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 502

 Acceptance ratio <level 1>        (%)  =  74.0830
 Acceptance ratio <levels 1-2>     (%)  =  33.9383
 Diffusion constant           (Bohr^2)  = 5.2067E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2463.119932023639
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2448.985138175128
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2516.227592746113
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2583.470047317097
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.679030442381
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.599697862154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.861057989358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.940390569586
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 503

 Acceptance ratio <level 1>        (%)  =  74.3955
 Acceptance ratio <levels 1-2>     (%)  =  34.1099
 Diffusion constant           (Bohr^2)  = 5.1095E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2469.843387373806
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2456.324990040293
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2528.892842474685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2601.460694909075
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.062633927383
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.078140450861
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.927093874264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.911587350786
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 504

 Acceptance ratio <level 1>        (%)  =  74.1504
 Acceptance ratio <levels 1-2>     (%)  =  33.8439
 Diffusion constant           (Bohr^2)  = 4.4573E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2464.594194483067
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2451.491552568383
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2401.613671717307
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2351.735790866230
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.646878508555
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.721020166458
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.562432666959
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.488291009055
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 505

 Acceptance ratio <level 1>        (%)  =  74.0532
 Acceptance ratio <levels 1-2>     (%)  =  33.8937
 Diffusion constant           (Bohr^2)  = 4.1270E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2461.487982447366
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2447.428523844269
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2379.337333556316
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2311.246143268362
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.603695196967
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.599144452568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.750369013071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.754919757471
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 506

 Acceptance ratio <level 1>        (%)  =  74.0458
 Acceptance ratio <levels 1-2>     (%)  =  33.8207
 Diffusion constant           (Bohr^2)  = 4.7760E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2449.639808818204
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2435.715305184666
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2372.941437335636
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2310.167569486605
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.468740227408
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.207472437997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.894904055332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.156171844743
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 507

 Acceptance ratio <level 1>        (%)  =  74.1843
 Acceptance ratio <levels 1-2>     (%)  =  34.1150
 Diffusion constant           (Bohr^2)  = 4.8150E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2454.742319661778
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2441.770055074372
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2441.726153548537
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2441.682252022700
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.516501181277
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.224818023270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.405105065000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.696788223007
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 508

 Acceptance ratio <level 1>        (%)  =  74.3341
 Acceptance ratio <levels 1-2>     (%)  =  34.0783
 Diffusion constant           (Bohr^2)  = 4.5388E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2446.040016020375
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2433.590283869084
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2443.329576998149
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2453.068870127213
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.993968745161
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.869711749245
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.179782280452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.304039276368
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 509

 Acceptance ratio <level 1>        (%)  =  74.2062
 Acceptance ratio <levels 1-2>     (%)  =  33.9914
 Diffusion constant           (Bohr^2)  = 5.1337E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2439.690738028100
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2426.909817253926
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2327.367046394116
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2227.824275534305
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.325157368044
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.541307015554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.845166417362
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.629016769853
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 510

 Acceptance ratio <level 1>        (%)  =  74.1946
 Acceptance ratio <levels 1-2>     (%)  =  33.9597
 Diffusion constant           (Bohr^2)  = 4.7311E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2456.538776415597
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2444.979391117851
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2438.350112741663
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2431.720834365476
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.103621891616
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.993013263859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.879726564770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.990335192527
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 511

 Acceptance ratio <level 1>        (%)  =  74.2494
 Acceptance ratio <levels 1-2>     (%)  =  33.8760
 Diffusion constant           (Bohr^2)  = 5.0478E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2459.186491738372
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2445.837403660343
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2364.545323457049
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2283.253243253755
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.893324671900
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.195410820278
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.842041720270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.539955571892
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 512

 Acceptance ratio <level 1>        (%)  =  74.2746
 Acceptance ratio <levels 1-2>     (%)  =  33.9523
 Diffusion constant           (Bohr^2)  = 4.7243E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2439.904502816934
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2428.372750474646
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2391.052352977498
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2353.731955480349
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          55.075988936159
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.967724196044
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.058313512613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.166578252727
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 513

 Acceptance ratio <level 1>        (%)  =  74.0518
 Acceptance ratio <levels 1-2>     (%)  =  33.7919
 Diffusion constant           (Bohr^2)  = 4.6660E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2455.469756466295
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2441.856717287978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2556.229177667536
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2670.601638047094
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.157275772187
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.283339071702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.063226651400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.937163351884
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 514

 Acceptance ratio <level 1>        (%)  =  74.2299
 Acceptance ratio <levels 1-2>     (%)  =  33.9918
 Diffusion constant           (Bohr^2)  = 4.9067E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2463.447243525486
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2448.010371497750
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2538.630905691318
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2629.251439884887
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.981108621606
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.070970197077
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.823606532491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.733744957020
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 515

 Acceptance ratio <level 1>        (%)  =  74.1234
 Acceptance ratio <levels 1-2>     (%)  =  33.9100
 Diffusion constant           (Bohr^2)  = 5.0471E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2454.326654981970
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2441.125124210964
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2406.150449309577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2371.175774408191
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          56.745767364877
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.833536827923
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.606888177975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.519118714928
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 516

 Acceptance ratio <level 1>        (%)  =  74.2118
 Acceptance ratio <levels 1-2>     (%)  =  33.9397
 Diffusion constant           (Bohr^2)  = 4.7632E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2454.713128328559
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2441.198965162159
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2460.433307785866
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2479.667650409573
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.058399760271
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.868511232999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.718155063777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.908043591049
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 517

 Acceptance ratio <level 1>        (%)  =  74.2848
 Acceptance ratio <levels 1-2>     (%)  =  33.8993
 Diffusion constant           (Bohr^2)  = 4.8705E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2475.298370561327
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2461.728855281104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2514.531744608592
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2567.334633936081
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.113751874094
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.476060604666
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.885879055460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.523570324888
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 518

 Acceptance ratio <level 1>        (%)  =  74.1606
 Acceptance ratio <levels 1-2>     (%)  =  33.8416
 Diffusion constant           (Bohr^2)  = 4.8436E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2482.704517073701
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2466.820278808612
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2561.968326566825
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2657.116374325038
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.428474858960
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.235056764810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.774283744621
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.967701838772
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 519

 Acceptance ratio <level 1>        (%)  =  74.2378
 Acceptance ratio <levels 1-2>     (%)  =  33.8672
 Diffusion constant           (Bohr^2)  = 4.4218E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2478.659503136331
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2464.209220553462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2481.126800214087
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2498.044379874714
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.994519176740
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.667274171510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.426900764701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.754145769931
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 520

 Acceptance ratio <level 1>        (%)  =  74.2634
 Acceptance ratio <levels 1-2>     (%)  =  33.8751
 Diffusion constant           (Bohr^2)  = 4.6502E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2493.165263516592
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2478.213996851930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2494.335934369999
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2510.457871888068
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.495503258533
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.548385057407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.726958146833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.674076347959
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 521

 Acceptance ratio <level 1>        (%)  =  74.3257
 Acceptance ratio <levels 1-2>     (%)  =  33.8960
 Diffusion constant           (Bohr^2)  = 4.5529E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2486.348709142733
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2471.613178064427
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2382.056400906191
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2292.499623747954
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.279767672176
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.743214012669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.672168610568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.208722270075
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 522

 Acceptance ratio <level 1>        (%)  =  74.2234
 Acceptance ratio <levels 1-2>     (%)  =  33.7519
 Diffusion constant           (Bohr^2)  = 4.5933E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2491.610135514969
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2477.508215107778
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3133.399716771843
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3789.291218435908
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.646157001061
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.625092624026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.491620564916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.512684941951
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 523

 Acceptance ratio <level 1>        (%)  =  74.2550
 Acceptance ratio <levels 1-2>     (%)  =  33.8272
 Diffusion constant           (Bohr^2)  = 4.8733E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2501.029412456704
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2485.978779537894
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2583.798301453724
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2681.617823369554
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.594869512681
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.014407050587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.787217002288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.367679464383
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 524

 Acceptance ratio <level 1>        (%)  =  74.1364
 Acceptance ratio <levels 1-2>     (%)  =  33.6979
 Diffusion constant           (Bohr^2)  = 4.8780E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2502.504952309012
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2487.463042130536
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2601.289318069798
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2715.115594009060
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.586146772347
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.323892032928
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.300882288545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.563137027964
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 525

 Acceptance ratio <level 1>        (%)  =  74.2634
 Acceptance ratio <levels 1-2>     (%)  =  33.8123
 Diffusion constant           (Bohr^2)  = 4.8348E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2486.322603663921
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2471.701200376580
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2958.145411838876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3444.589623301173
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.165639881211
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.255911419152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.849432541155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.759161003214
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 526

 Acceptance ratio <level 1>        (%)  =  74.3322
 Acceptance ratio <levels 1-2>     (%)  =  33.8039
 Diffusion constant           (Bohr^2)  = 4.8927E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2498.783845227286
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2483.654322347008
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2452.040359567440
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2420.426396787873
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.673759474149
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.471746578652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.604540844228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.806553739725
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 527

 Acceptance ratio <level 1>        (%)  =  74.4313
 Acceptance ratio <levels 1-2>     (%)  =  33.9690
 Diffusion constant           (Bohr^2)  = 5.1288E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2510.261495378156
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2494.742373053466
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2449.282361295225
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2403.822349536984
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.063358918561
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.536533104545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.375068874475
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.901894688490
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 528

 Acceptance ratio <level 1>        (%)  =  74.4685
 Acceptance ratio <levels 1-2>     (%)  =  33.9249
 Diffusion constant           (Bohr^2)  = 4.6142E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2494.083993648006
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2479.632694229824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2404.568560656994
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2329.504427084163
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          57.995536012053
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.952934868058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.376822065133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.419423209127
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 529

 Acceptance ratio <level 1>        (%)  =  74.4568
 Acceptance ratio <levels 1-2>     (%)  =  33.8672
 Diffusion constant           (Bohr^2)  = 4.7994E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2504.319844640868
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2489.199566654877
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2408.024329890157
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2326.849093125435
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.664514579860
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.221967858627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.947106772338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.389653493572
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 530

 Acceptance ratio <level 1>        (%)  =  74.2243
 Acceptance ratio <levels 1-2>     (%)  =  33.8463
 Diffusion constant           (Bohr^2)  = 4.6400E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2503.704924169618
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2487.736137097701
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2606.409671086097
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2725.083205074493
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.513023665787
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.516376126602
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.982664825274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.979312364459
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 531

 Acceptance ratio <level 1>        (%)  =  74.1783
 Acceptance ratio <levels 1-2>     (%)  =  33.6956
 Diffusion constant           (Bohr^2)  = 4.6424E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2493.409336142542
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2478.069384354078
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2409.039704843176
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2340.010025332275
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.884188382335
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.078141366371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.933768817873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.739815833837
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 532

 Acceptance ratio <level 1>        (%)  =  74.3783
 Acceptance ratio <levels 1-2>     (%)  =  33.7779
 Diffusion constant           (Bohr^2)  = 4.7933E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2491.212496365026
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.543032701511
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2515.830106707847
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2557.117180714183
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.213700257385
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.713221025553
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.267595066448
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.768074298280
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 533

 Acceptance ratio <level 1>        (%)  =  74.3192
 Acceptance ratio <levels 1-2>     (%)  =  33.7374
 Diffusion constant           (Bohr^2)  = 5.1151E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2501.715975138247
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2486.151647090473
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2560.725780181804
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2635.299913273134
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.108564641644
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.091463176035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.758460400594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.775561866204
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 534

 Acceptance ratio <level 1>        (%)  =  74.3401
 Acceptance ratio <levels 1-2>     (%)  =  33.7719
 Diffusion constant           (Bohr^2)  = 5.1241E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2508.404500546550
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2492.569095788760
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2417.790575364550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2343.012054940340
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.379641351661
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.897727009503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.599648442361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.081562784519
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 535

 Acceptance ratio <level 1>        (%)  =  74.1360
 Acceptance ratio <levels 1-2>     (%)  =  33.6928
 Diffusion constant           (Bohr^2)  = 5.0173E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2502.271118557338
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2486.339607956284
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2477.463879390312
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2468.588150824340
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.475747194924
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.028217976190
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.064938241321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.512467460054
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 536

 Acceptance ratio <level 1>        (%)  =  74.3750
 Acceptance ratio <levels 1-2>     (%)  =  33.8202
 Diffusion constant           (Bohr^2)  = 4.8868E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2516.226486124046
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2500.338352005691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2367.263767435026
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2234.189182864361
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.432370712225
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.142356155868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.656030388813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.946044945170
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 537

 Acceptance ratio <level 1>        (%)  =  74.1513
 Acceptance ratio <levels 1-2>     (%)  =  33.5658
 Diffusion constant           (Bohr^2)  = 4.4853E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2510.046659214124
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2494.929549318157
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2371.072189697137
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2247.214830076117
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.661346489838
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.633445082764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.599188230755
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.627089637829
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 538

 Acceptance ratio <level 1>        (%)  =  74.1369
 Acceptance ratio <levels 1-2>     (%)  =  33.6761
 Diffusion constant           (Bohr^2)  = 5.1894E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2512.559083551645
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2496.779139604116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2430.837500222916
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2364.895860841716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.324180541399
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.972502386557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.071542447877
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.423220602720
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 539

 Acceptance ratio <level 1>        (%)  =  74.2829
 Acceptance ratio <levels 1-2>     (%)  =  33.7100
 Diffusion constant           (Bohr^2)  = 4.7413E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2521.832531078606
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2505.997981499580
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2581.032962597726
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2656.067943695872
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.378786172898
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.735368928439
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.986530531863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.629947776322
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 540

 Acceptance ratio <level 1>        (%)  =  74.2685
 Acceptance ratio <levels 1-2>     (%)  =  33.6096
 Diffusion constant           (Bohr^2)  = 4.7346E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2523.785638402024
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2508.306314784379
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2634.887237431321
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2761.468160078263
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.023560211516
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.633643468910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.826215879676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.216132622283
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 541

 Acceptance ratio <level 1>        (%)  =  74.3080
 Acceptance ratio <levels 1-2>     (%)  =  33.7263
 Diffusion constant           (Bohr^2)  = 4.9560E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2519.847187907964
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2504.592406599017
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2490.576174659859
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2476.559942720702
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.799017902818
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.408475864851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.735992920281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.126534958248
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 542

 Acceptance ratio <level 1>        (%)  =  74.1904
 Acceptance ratio <levels 1-2>     (%)  =  33.7788
 Diffusion constant           (Bohr^2)  = 4.9471E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2520.499043259635
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2505.746404780085
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2414.934872142563
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2324.123339505041
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.296875073422
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.495299880845
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.564433199587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.366008392163
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 543

 Acceptance ratio <level 1>        (%)  =  74.2573
 Acceptance ratio <levels 1-2>     (%)  =  33.7114
 Diffusion constant           (Bohr^2)  = 5.2974E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2517.616685072184
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2502.620942454104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2455.556269518979
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2408.491596583853
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.539979211951
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.665706939552
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.647596337976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.521868610375
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 544

 Acceptance ratio <level 1>        (%)  =  74.3415
 Acceptance ratio <levels 1-2>     (%)  =  33.8012
 Diffusion constant           (Bohr^2)  = 4.7498E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2518.904306051304
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2503.988847046830
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2462.217026356122
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2420.445205665414
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.459695598345
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.239542333916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.878345165270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.098498429700
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 545

 Acceptance ratio <level 1>        (%)  =  74.2397
 Acceptance ratio <levels 1-2>     (%)  =  33.7793
 Diffusion constant           (Bohr^2)  = 4.3795E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2518.907517937535
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2503.733055365748
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2426.083361307996
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2348.433667250244
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.718699165658
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.388818226111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.281017492026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.610898431574
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 546

 Acceptance ratio <level 1>        (%)  =  74.0704
 Acceptance ratio <levels 1-2>     (%)  =  33.5324
 Diffusion constant           (Bohr^2)  = 4.7169E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2515.051202248650
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2499.838386637450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2571.415076312775
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2642.991765988100
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.757052205071
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.527553320529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.665553792038
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.895052676580
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 547

 Acceptance ratio <level 1>        (%)  =  74.0885
 Acceptance ratio <levels 1-2>     (%)  =  33.5324
 Diffusion constant           (Bohr^2)  = 4.8081E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2490.420807819265
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2475.653474727734
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2455.242412796342
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2434.831350864951
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.311569685402
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.248759350620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.419584296426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.482394631208
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2400


 =========================================================================
 In block : 548

 Acceptance ratio <level 1>        (%)  =  74.2680
 Acceptance ratio <levels 1-2>     (%)  =  33.7249
 Diffusion constant           (Bohr^2)  = 5.0323E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2476.043347978800
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2461.325700109860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2531.460103743968
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2601.594507378076
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.261884462811
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.711441441366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.622966311326
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.173409332770
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 549

 Acceptance ratio <level 1>        (%)  =  74.0741
 Acceptance ratio <levels 1-2>     (%)  =  33.5338
 Diffusion constant           (Bohr^2)  = 4.8406E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2486.092434622879
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2471.144668227845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2389.996785651453
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2308.848903075060
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.492002988905
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.702713306787
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.823327809957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.612617492076
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 550

 Acceptance ratio <level 1>        (%)  =  74.2429
 Acceptance ratio <levels 1-2>     (%)  =  33.6537
 Diffusion constant           (Bohr^2)  = 4.9604E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2497.318974108809
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2481.177461117526
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2426.969740728785
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2372.762020340044
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.685749585154
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.512614967797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.554019242478
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.727153859835
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 551

 Acceptance ratio <level 1>        (%)  =  74.2629
 Acceptance ratio <levels 1-2>     (%)  =  33.6589
 Diffusion constant           (Bohr^2)  = 4.8332E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2495.129937199689
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2479.288568285184
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2391.530341685869
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2303.772115086555
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.385605508376
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.169200573594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.912651859868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.129056794650
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 552

 Acceptance ratio <level 1>        (%)  =  74.2601
 Acceptance ratio <levels 1-2>     (%)  =  33.5682
 Diffusion constant           (Bohr^2)  = 5.0750E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2500.124951152970
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2485.600936045368
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2443.027341066816
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2400.453746088264
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.068251701473
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.397043118617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.765653262978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.436861845834
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 553

 Acceptance ratio <level 1>        (%)  =  74.1862
 Acceptance ratio <levels 1-2>     (%)  =  33.5807
 Diffusion constant           (Bohr^2)  = 5.1749E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2483.233296959218
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2467.567240042106
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2440.767050797812
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2413.966861553517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.210293510982
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.483160631371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.025027465192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.752160344803
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 554

 Acceptance ratio <level 1>        (%)  =  74.3327
 Acceptance ratio <levels 1-2>     (%)  =  33.7319
 Diffusion constant           (Bohr^2)  = 4.9202E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2485.863804635056
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2470.350189021718
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2589.440221721835
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2708.530254421953
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.057852207208
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.386656517147
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.518463676974
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.189659367036
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 555

 Acceptance ratio <level 1>        (%)  =  74.2215
 Acceptance ratio <levels 1-2>     (%)  =  33.5858
 Diffusion constant           (Bohr^2)  = 5.0149E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2494.954001417294
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2478.947816531977
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2488.986459281205
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2499.025102030432
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.550421479188
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.510090564128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.192291903940
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.232622819001
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 556

 Acceptance ratio <level 1>        (%)  =  74.1643
 Acceptance ratio <levels 1-2>     (%)  =  33.5905
 Diffusion constant           (Bohr^2)  = 4.7088E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2490.456626315573
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.667692707260
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2474.586372393629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2474.505052079997
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.333170202183
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.612373583388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.709532051488
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.430328670283
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 557

 Acceptance ratio <level 1>        (%)  =  74.3006
 Acceptance ratio <levels 1-2>     (%)  =  33.7058
 Diffusion constant           (Bohr^2)  = 5.1233E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2496.170383348245
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2480.173006214527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2764.262424351953
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3048.351842489381
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.541613727589
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.590580618837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.104127439018
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.055160547770
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 558

 Acceptance ratio <level 1>        (%)  =  74.4313
 Acceptance ratio <levels 1-2>     (%)  =  33.7681
 Diffusion constant           (Bohr^2)  = 4.6727E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2508.062768517410
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2490.644364596356
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2468.666007192837
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2446.687649789318
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.962640514925
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.488826785520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.871736623778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.345550353183
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 559

 Acceptance ratio <level 1>        (%)  =  74.2369
 Acceptance ratio <levels 1-2>     (%)  =  33.6821
 Diffusion constant           (Bohr^2)  = 4.5028E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2508.798715877901
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2492.848843739158
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2537.809508063382
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2582.770172387607
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.494108732614
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.599126093791
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.908624860506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.803607499328
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 560

 Acceptance ratio <level 1>        (%)  =  74.5024
 Acceptance ratio <levels 1-2>     (%)  =  33.7161
 Diffusion constant           (Bohr^2)  = 4.6871E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2522.817484734561
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2506.165256479467
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2588.235591526159
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2670.305926572851
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.196464848965
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.770138684986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.155613717550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.581939881528
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 561

 Acceptance ratio <level 1>        (%)  =  74.3411
 Acceptance ratio <levels 1-2>     (%)  =  33.5868
 Diffusion constant           (Bohr^2)  = 4.4436E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2537.082372560753
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2519.345317712416
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2449.713848521963
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2380.082379331510
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.281291442207
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.228476120684
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.081690257221
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.134505578745
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 562

 Acceptance ratio <level 1>        (%)  =  74.4634
 Acceptance ratio <levels 1-2>     (%)  =  33.7198
 Diffusion constant           (Bohr^2)  = 4.9141E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2536.292832261629
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2518.845963616183
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2505.744626618678
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2492.643289621175
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.991105239317
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.503135117790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.539253302455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.027223423982
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 563

 Acceptance ratio <level 1>        (%)  =  74.3638
 Acceptance ratio <levels 1-2>     (%)  =  33.7081
 Diffusion constant           (Bohr^2)  = 4.8403E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2546.260663076824
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2529.324553305860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2516.683278231583
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2504.042003157308
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.480346364835
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.663998485061
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.203830226513
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.020178106287
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 564

 Acceptance ratio <level 1>        (%)  =  74.3485
 Acceptance ratio <levels 1-2>     (%)  =  33.5514
 Diffusion constant           (Bohr^2)  = 4.5350E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2531.443697068750
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2514.633674132827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2677.059629460424
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2839.485584788020
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.354259529794
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.760025704610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.567144436568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.161378261753
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 565

 Acceptance ratio <level 1>        (%)  =  74.2945
 Acceptance ratio <levels 1-2>     (%)  =  33.5984
 Diffusion constant           (Bohr^2)  = 4.9612E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2520.778627720130
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2504.086118054695
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2519.626136003416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2535.166153952137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.236746259305
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.868972895145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.075634295220
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.443407659380
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 566

 Acceptance ratio <level 1>        (%)  =  74.2355
 Acceptance ratio <levels 1-2>     (%)  =  33.4794
 Diffusion constant           (Bohr^2)  = 5.4286E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2519.455894475698
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2502.002582232035
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2533.559472282005
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2565.116362331974
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.997548837534
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.639623785366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.585150758957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.943075811125
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 567

 Acceptance ratio <level 1>        (%)  =  74.3727
 Acceptance ratio <levels 1-2>     (%)  =  33.7063
 Diffusion constant           (Bohr^2)  = 5.2780E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2514.920687456826
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2498.651384632217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2484.005133679336
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2469.358882726454
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.813539418480
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.060820820802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.997058563754
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.749777161432
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 568

 Acceptance ratio <level 1>        (%)  =  74.5480
 Acceptance ratio <levels 1-2>     (%)  =  33.7333
 Diffusion constant           (Bohr^2)  = 5.1169E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2485.404295139596
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2468.774257788563
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2516.975099425006
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2565.175941061448
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.174273944904
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.839139858441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.526369909024
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.861503995487
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 569

 Acceptance ratio <level 1>        (%)  =  74.4680
 Acceptance ratio <levels 1-2>     (%)  =  33.6784
 Diffusion constant           (Bohr^2)  = 4.7681E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2491.937009643055
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.453943070515
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2680.205055313400
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2885.956167556287
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.027303166412
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.960521362580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.259170571569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.325952375400
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 570

 Acceptance ratio <level 1>        (%)  =  74.5661
 Acceptance ratio <levels 1-2>     (%)  =  33.7407
 Diffusion constant           (Bohr^2)  = 5.0422E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2482.824355507521
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2467.060479095372
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2480.198707070208
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2493.336935045043
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.308113006019
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.148808237949
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.820527580529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.979832348599
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 571

 Acceptance ratio <level 1>        (%)  =  74.1713
 Acceptance ratio <levels 1-2>     (%)  =  33.4542
 Diffusion constant           (Bohr^2)  = 5.0718E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2495.428000762935
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2478.416168517919
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2622.448569392478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2766.480970267038
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.556068838886
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.649494064000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.455663958571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.362238733457
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 572

 Acceptance ratio <level 1>        (%)  =  74.3536
 Acceptance ratio <levels 1-2>     (%)  =  33.5226
 Diffusion constant           (Bohr^2)  = 5.1118E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2506.102161500625
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2488.718078228095
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2480.171857905713
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2471.625637583331
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.928319866401
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.182753961096
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.739144369455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.484710274759
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 573

 Acceptance ratio <level 1>        (%)  =  74.2643
 Acceptance ratio <levels 1-2>     (%)  =  33.5156
 Diffusion constant           (Bohr^2)  = 5.0586E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2508.947638320763
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2491.478956574925
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2523.073550524802
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2554.668144474677
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.012918339708
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.166377478994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.044113001696
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.890653862409
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 574

 Acceptance ratio <level 1>        (%)  =  74.2932
 Acceptance ratio <levels 1-2>     (%)  =  33.4882
 Diffusion constant           (Bohr^2)  = 4.6065E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2525.689189491352
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2508.294013786030
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2547.802155812002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2587.310297837975
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.939412299192
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.867973875882
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.643240262970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.714678686281
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 575

 Acceptance ratio <level 1>        (%)  =  74.4294
 Acceptance ratio <levels 1-2>     (%)  =  33.6379
 Diffusion constant           (Bohr^2)  = 4.6168E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2531.289325714263
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2513.173715106220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2445.692532376178
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2378.211349646136
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.659847201913
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.096857669547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.208115121854
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.771104654220
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 576

 Acceptance ratio <level 1>        (%)  =  74.4499
 Acceptance ratio <levels 1-2>     (%)  =  33.5128
 Diffusion constant           (Bohr^2)  = 4.9490E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2535.702115262769
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2517.393595892006
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2425.576978164569
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2333.760360437130
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.852755964634
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.694915657354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.614555295288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.772395602568
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 577

 Acceptance ratio <level 1>        (%)  =  74.4806
 Acceptance ratio <levels 1-2>     (%)  =  33.6928
 Diffusion constant           (Bohr^2)  = 5.0752E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2528.874476474308
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2511.545197115280
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2569.626692542007
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2627.708187968734
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.873515952899
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.385604734175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.530123125983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.018034344707
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 578

 Acceptance ratio <level 1>        (%)  =  74.3294
 Acceptance ratio <levels 1-2>     (%)  =  33.5454
 Diffusion constant           (Bohr^2)  = 4.7404E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2533.830252572166
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2517.075526035640
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2427.240531884646
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2337.405537733652
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.298963130396
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.044611657441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.345702741489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.600054214444
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 579

 Acceptance ratio <level 1>        (%)  =  74.2560
 Acceptance ratio <levels 1-2>     (%)  =  33.4073
 Diffusion constant           (Bohr^2)  = 4.6829E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2536.266544509710
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2519.338411450155
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2810.418950960010
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3101.499490469864
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.472369653425
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.885395487051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.816102005197
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.403076171572
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 580

 Acceptance ratio <level 1>        (%)  =  74.2839
 Acceptance ratio <levels 1-2>     (%)  =  33.4584
 Diffusion constant           (Bohr^2)  = 4.8300E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2551.749775419361
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2536.622952059622
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2585.652007108676
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2634.681062157730
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          58.671059953610
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.134044637985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -51.143812366585
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.680827682211
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 581

 Acceptance ratio <level 1>        (%)  =  74.2918
 Acceptance ratio <levels 1-2>     (%)  =  33.4189
 Diffusion constant           (Bohr^2)  = 4.9990E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2543.322992109528
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2526.595542517333
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2480.757752164910
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2434.919961812488
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.271686186066
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.946281266759
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -50.072167075834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.397571995141
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 582

 Acceptance ratio <level 1>        (%)  =  74.2918
 Acceptance ratio <levels 1-2>     (%)  =  33.5417
 Diffusion constant           (Bohr^2)  = 4.6992E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2546.893396644579
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2529.557876653081
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2488.408765458876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2447.259654264670
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.879756585368
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.996734235156
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.150313903516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.033336253728
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 583

 Acceptance ratio <level 1>        (%)  =  74.2476
 Acceptance ratio <levels 1-2>     (%)  =  33.5407
 Diffusion constant           (Bohr^2)  = 4.2424E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2536.574089694208
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2520.167395518079
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2515.543657540125
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2510.919919562172
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.950930770000
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.899954281702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.432615031850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.483591520148
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 584

 Acceptance ratio <level 1>        (%)  =  74.1281
 Acceptance ratio <levels 1-2>     (%)  =  33.4101
 Diffusion constant           (Bohr^2)  = 4.7651E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2507.570818262417
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2490.810854175790
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2535.616339721165
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2580.421825266539
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.304200680498
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.786743832801
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.566840896673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.084297744370
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 585

 Acceptance ratio <level 1>        (%)  =  74.2722
 Acceptance ratio <levels 1-2>     (%)  =  33.5124
 Diffusion constant           (Bohr^2)  = 4.8455E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2504.078231045214
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2487.921582789536
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2515.757759709114
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2543.593936628692
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.700884849550
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.007223234568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.715986712662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.409648327644
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 586

 Acceptance ratio <level 1>        (%)  =  74.2094
 Acceptance ratio <levels 1-2>     (%)  =  33.3724
 Diffusion constant           (Bohr^2)  = 5.0647E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2499.897348442682
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2484.301941227787
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2586.550792440437
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2688.799643653088
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.139643808765
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.957387565328
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.272047379130
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.454303622567
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 587

 Acceptance ratio <level 1>        (%)  =  74.5173
 Acceptance ratio <levels 1-2>     (%)  =  33.6314
 Diffusion constant           (Bohr^2)  = 4.9216E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2489.299859050034
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.321870624004
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2603.216094863550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2733.110319103096
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.522225019901
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.865970263219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.642947105344
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.299201862026
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 588

 Acceptance ratio <level 1>        (%)  =  74.2806
 Acceptance ratio <levels 1-2>     (%)  =  33.3287
 Diffusion constant           (Bohr^2)  = 4.4351E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2496.114220966036
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2479.455286668185
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2544.931939214202
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2610.408591760218
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.203170891721
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.834132858120
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.763968637288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.133006670888
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 589

 Acceptance ratio <level 1>        (%)  =  74.4443
 Acceptance ratio <levels 1-2>     (%)  =  33.4222
 Diffusion constant           (Bohr^2)  = 4.5351E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2529.030850259936
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2511.083195264001
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2508.396495185003
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2505.709795106003
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.491891589805
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.371430474865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.497627155957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.618088270897
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 590

 Acceptance ratio <level 1>        (%)  =  74.3104
 Acceptance ratio <levels 1-2>     (%)  =  33.4924
 Diffusion constant           (Bohr^2)  = 4.8981E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2528.342756515706
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2511.071108420922
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2765.986703644019
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3020.902298867116
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.815884688655
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.015374163111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.090572510711
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.891083036255
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 591

 Acceptance ratio <level 1>        (%)  =  74.2448
 Acceptance ratio <levels 1-2>     (%)  =  33.4542
 Diffusion constant           (Bohr^2)  = 5.0060E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2545.724673430244
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2528.147410134858
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2587.246313718955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2646.345217303051
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.121499889257
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.037475281739
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.716492156309
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.800516763827
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 592

 Acceptance ratio <level 1>        (%)  =  74.3169
 Acceptance ratio <levels 1-2>     (%)  =  33.4491
 Diffusion constant           (Bohr^2)  = 4.9394E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2522.496785175890
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2506.331250087201
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2511.258929736336
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2516.186609385469
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.709771682560
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.226000942194
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.269911493075
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.753682233441
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 593

 Acceptance ratio <level 1>        (%)  =  74.3490
 Acceptance ratio <levels 1-2>     (%)  =  33.4914
 Diffusion constant           (Bohr^2)  = 5.1529E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2515.756794439498
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2499.794266579835
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2479.736477467527
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2459.678688355221
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.506764453533
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.902735343527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.186978531975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.791007641982
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 594

 Acceptance ratio <level 1>        (%)  =  74.2406
 Acceptance ratio <levels 1-2>     (%)  =  33.3761
 Diffusion constant           (Bohr^2)  = 4.8496E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2536.004204730071
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2519.545023417777
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2462.522100277590
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2405.499177137402
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.003417906164
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.376017930485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.250570513436
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.877970489115
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 595

 Acceptance ratio <level 1>        (%)  =  74.2857
 Acceptance ratio <levels 1-2>     (%)  =  33.2971
 Diffusion constant           (Bohr^2)  = 4.9254E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2535.942717749945
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2518.610380815549
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2535.219534250994
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2551.828687686439
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.876573528266
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.862776514970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.543483747401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.557280760696
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 596

 Acceptance ratio <level 1>        (%)  =  74.2578
 Acceptance ratio <levels 1-2>     (%)  =  33.3743
 Diffusion constant           (Bohr^2)  = 4.5784E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2520.080066490598
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2503.651340118193
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2417.445515513625
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2331.239690909058
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.972962966276
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.406397238817
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.869474205777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.436039933236
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 597

 Acceptance ratio <level 1>        (%)  =  74.0983
 Acceptance ratio <levels 1-2>     (%)  =  33.4384
 Diffusion constant           (Bohr^2)  = 4.7950E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2515.379478510690
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2499.359482239328
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2412.933643336198
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2326.507804433067
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.564232865233
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.120060650532
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.657676343533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.101848558234
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 598

 Acceptance ratio <level 1>        (%)  =  74.4657
 Acceptance ratio <levels 1-2>     (%)  =  33.5063
 Diffusion constant           (Bohr^2)  = 4.9781E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2528.099603634733
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2511.704903529858
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2503.615134225249
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2495.525364920639
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          59.938936698745
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.507349542392
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.621297884956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.052885041309
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 599

 Acceptance ratio <level 1>        (%)  =  74.2880
 Acceptance ratio <levels 1-2>     (%)  =  33.4887
 Diffusion constant           (Bohr^2)  = 4.9336E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2543.771991799468
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2526.807428415544
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2734.931359189311
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2943.055289963079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.508799977795
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.191604368362
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.381793582649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.698989192082
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 600

 Acceptance ratio <level 1>        (%)  =  74.4164
 Acceptance ratio <levels 1-2>     (%)  =  33.4747
 Diffusion constant           (Bohr^2)  = 4.8879E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2535.328016410511
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2518.007004469746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2678.123567618050
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2838.240130766355
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.865248534636
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.214067509873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.757271137054
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.408452161817
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 601

 Acceptance ratio <level 1>        (%)  =  74.2778
 Acceptance ratio <levels 1-2>     (%)  =  33.3677
 Diffusion constant           (Bohr^2)  = 4.7094E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2545.980567472776
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2529.430611117596
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2588.845511264984
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2648.260411412372
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          60.094192949051
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.411313993639
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.274364106281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.957243061693
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 602

 Acceptance ratio <level 1>        (%)  =  74.3513
 Acceptance ratio <levels 1-2>     (%)  =  33.3329
 Diffusion constant           (Bohr^2)  = 5.1837E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2549.252656629730
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2530.802772987983
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2566.974675518146
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2603.146578048308
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.994120235618
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.332521453912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.839280530349
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.500879312055
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 603

 Acceptance ratio <level 1>        (%)  =  74.4257
 Acceptance ratio <levels 1-2>     (%)  =  33.5142
 Diffusion constant           (Bohr^2)  = 4.8699E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2560.285416693899
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2541.698578091831
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2486.059702988686
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2430.420827885540
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.131075195939
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.484681755340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.198687376081
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.845080816680
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 604

 Acceptance ratio <level 1>        (%)  =  74.3415
 Acceptance ratio <levels 1-2>     (%)  =  33.5761
 Diffusion constant           (Bohr^2)  = 5.1514E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2570.169882361342
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2551.801478358419
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2545.752681683702
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2539.703885008986
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.912640596794
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.610828740348
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.931655508162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.233467364608
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 605

 Acceptance ratio <level 1>        (%)  =  74.4936
 Acceptance ratio <levels 1-2>     (%)  =  33.3598
 Diffusion constant           (Bohr^2)  = 5.4028E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2564.476749671598
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2545.613371897221
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2570.275964457005
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2594.938557016790
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.407614368247
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.051039688234
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.737060092951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.093634772964
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 606

 Acceptance ratio <level 1>        (%)  =  74.5331
 Acceptance ratio <levels 1-2>     (%)  =  33.4124
 Diffusion constant           (Bohr^2)  = 5.0987E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2566.692530048586
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2547.486455948975
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2487.233047280836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2426.979638612699
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.750310693483
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.234709571648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.086490650646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.602091772480
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 607

 Acceptance ratio <level 1>        (%)  =  74.3569
 Acceptance ratio <levels 1-2>     (%)  =  33.3194
 Diffusion constant           (Bohr^2)  = 4.8912E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2555.765543068947
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2537.250839014589
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2521.476333709797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2505.701828405005
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.058940648229
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.420518603393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.110110206369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.748532251205
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 608

 Acceptance ratio <level 1>        (%)  =  74.4210
 Acceptance ratio <levels 1-2>     (%)  =  33.3924
 Diffusion constant           (Bohr^2)  = 4.8735E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2559.411298037036
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2539.833561945477
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2469.135282971162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2398.437003996848
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.121972685430
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.269231857545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.979646761079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.832387588964
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 609

 Acceptance ratio <level 1>        (%)  =  74.4038
 Acceptance ratio <levels 1-2>     (%)  =  33.4440
 Diffusion constant           (Bohr^2)  = 4.6340E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2562.784095257999
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2544.042177294746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2420.156895196551
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2296.271613098355
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.286154557124
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.397187320320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.738812635586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.627779872390
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 610

 Acceptance ratio <level 1>        (%)  =  74.4117
 Acceptance ratio <levels 1-2>     (%)  =  33.4435
 Diffusion constant           (Bohr^2)  = 4.6919E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2560.263326333064
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2540.757164097158
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2524.951917779715
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2509.146671462271
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.050398829777
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.129613978972
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.972542179569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.893327030375
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 611

 Acceptance ratio <level 1>        (%)  =  74.5768
 Acceptance ratio <levels 1-2>     (%)  =  33.6430
 Diffusion constant           (Bohr^2)  = 4.9332E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2556.078310791445
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2536.922323384328
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2493.840654168455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2450.758984952583
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.700224000987
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.866719542841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.588961616299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.422466074445
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 612

 Acceptance ratio <level 1>        (%)  =  74.5043
 Acceptance ratio <levels 1-2>     (%)  =  33.4235
 Diffusion constant           (Bohr^2)  = 5.0129E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2538.471892995557
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2520.147919841158
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2561.264497722815
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2602.381075604472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.868209748271
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.724620377703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.365333169678
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.508922540246
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 613

 Acceptance ratio <level 1>        (%)  =  74.3690
 Acceptance ratio <levels 1-2>     (%)  =  33.3603
 Diffusion constant           (Bohr^2)  = 5.0098E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2533.774915886125
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2515.769142263468
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2464.784949432878
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2413.800756602288
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.550010216527
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.754990399166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.085313165648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.880332983010
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 614

 Acceptance ratio <level 1>        (%)  =  74.3452
 Acceptance ratio <levels 1-2>     (%)  =  33.1934
 Diffusion constant           (Bohr^2)  = 5.0709E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2530.765500065943
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2512.660066947744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2616.699260681874
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2720.738454416004
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.649669712070
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.943595124380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.437297235971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.143371823661
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 615

 Acceptance ratio <level 1>        (%)  =  74.3955
 Acceptance ratio <levels 1-2>     (%)  =  33.3724
 Diffusion constant           (Bohr^2)  = 4.5925E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2531.855394916380
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2513.089996878468
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2889.447757035275
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3265.805517192082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.309634631782
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.159345849994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.115942490563
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.266231272351
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 616

 Acceptance ratio <level 1>        (%)  =  74.3108
 Acceptance ratio <levels 1-2>     (%)  =  33.1896
 Diffusion constant           (Bohr^2)  = 4.6302E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2549.895789859131
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2530.564345552013
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2454.126021410947
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2377.687697269879
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.875680900988
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.248944661790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.394639054583
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.021375293782
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 617

 Acceptance ratio <level 1>        (%)  =  74.5531
 Acceptance ratio <levels 1-2>     (%)  =  33.3738
 Diffusion constant           (Bohr^2)  = 4.5893E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2547.061476102904
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2528.845382528027
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2565.820664047160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2602.795945566294
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.760330168748
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.779841271276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.820786600993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.801275498465
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 618

 Acceptance ratio <level 1>        (%)  =  74.3378
 Acceptance ratio <levels 1-2>     (%)  =  33.2231
 Diffusion constant           (Bohr^2)  = 4.8609E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2533.770170323262
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2516.278742324112
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2598.210241837423
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2680.141741350735
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.035664593021
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.717361812643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.235647678232
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.553950458611
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 619

 Acceptance ratio <level 1>        (%)  =  74.2411
 Acceptance ratio <levels 1-2>     (%)  =  33.2157
 Diffusion constant           (Bohr^2)  = 4.3008E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2530.328021144641
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2512.285895861691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2469.683362182942
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2427.080828504193
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.586361876821
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.666069904880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.307955676387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.228247648327
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 620

 Acceptance ratio <level 1>        (%)  =  74.3564
 Acceptance ratio <levels 1-2>     (%)  =  33.3710
 Diffusion constant           (Bohr^2)  = 4.4563E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2535.482224164114
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2516.870116371052
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2481.742525136577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2446.614933902102
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.156344386933
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.523444756617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.446105862609
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.079005492925
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 621

 Acceptance ratio <level 1>        (%)  =  74.5122
 Acceptance ratio <levels 1-2>     (%)  =  33.3045
 Diffusion constant           (Bohr^2)  = 4.8748E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2537.826434899490
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2519.450301511837
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2518.158317777958
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2516.866334044079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.920369981524
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.687517014452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.747220917841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.980073884913
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 622

 Acceptance ratio <level 1>        (%)  =  74.4573
 Acceptance ratio <levels 1-2>     (%)  =  33.2743
 Diffusion constant           (Bohr^2)  = 4.6399E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2547.780673915020
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2529.237114323747
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2471.886441047946
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2414.535767772145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.087796185144
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.048947981643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.177235484030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.216083687531
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 623

 Acceptance ratio <level 1>        (%)  =  74.3987
 Acceptance ratio <levels 1-2>     (%)  =  33.3082
 Diffusion constant           (Bohr^2)  = 5.2237E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2550.146838793576
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2532.162139207687
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2618.277202900549
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2704.392266593410
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.528936179760
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.039048745265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.567052657353
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.056940091848
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 624

 Acceptance ratio <level 1>        (%)  =  74.4438
 Acceptance ratio <levels 1-2>     (%)  =  33.3915
 Diffusion constant           (Bohr^2)  = 5.2737E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2539.874464551654
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2521.706351006536
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2467.156800337982
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2412.607249669428
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          61.712350138989
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.133759307936
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.054484312520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.633075143573
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 625

 Acceptance ratio <level 1>        (%)  =  74.3452
 Acceptance ratio <levels 1-2>     (%)  =  33.2626
 Diffusion constant           (Bohr^2)  = 4.8096E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2555.093218467454
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2535.169804586718
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2634.488337354259
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2733.806870121799
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.467650474607
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.494830219664
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.503000003887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.475820258831
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 626

 Acceptance ratio <level 1>        (%)  =  74.3741
 Acceptance ratio <levels 1-2>     (%)  =  33.3087
 Diffusion constant           (Bohr^2)  = 4.8391E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2549.825439923529
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2529.875912105701
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2581.530746697905
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2633.185581290109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.493764411699
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.935285675627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.346018514689
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.904497250761
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 627

 Acceptance ratio <level 1>        (%)  =  74.3657
 Acceptance ratio <levels 1-2>     (%)  =  33.2938
 Diffusion constant           (Bohr^2)  = 4.6418E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2522.476146517815
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2503.211483115995
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2546.417933933598
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2589.624384751200
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.808899995690
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.409494290516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.984470749677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.383876454851
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 628

 Acceptance ratio <level 1>        (%)  =  74.3485
 Acceptance ratio <levels 1-2>     (%)  =  33.2631
 Diffusion constant           (Bohr^2)  = 4.8643E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2529.796493650827
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2511.315528303512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2576.052854668868
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2640.790181034225
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.025201941185
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.916551640382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.389443471590
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.498093772393
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 629

 Acceptance ratio <level 1>        (%)  =  74.2281
 Acceptance ratio <levels 1-2>     (%)  =  33.2664
 Diffusion constant           (Bohr^2)  = 5.3456E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2543.827847391100
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2524.675632879722
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2490.493805512582
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2456.311978145441
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.696451105248
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.508914144195
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.078717204768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.266254165820
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 630

 Acceptance ratio <level 1>        (%)  =  74.1983
 Acceptance ratio <levels 1-2>     (%)  =  33.2161
 Diffusion constant           (Bohr^2)  = 4.8387E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2557.181237468104
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2538.221544068062
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2486.454917849750
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2434.688291631438
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.503929993913
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.181038613085
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.117098790672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.439990171500
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 631

 Acceptance ratio <level 1>        (%)  =  74.2950
 Acceptance ratio <levels 1-2>     (%)  =  33.1855
 Diffusion constant           (Bohr^2)  = 4.6064E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2553.052837927584
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2533.160172051450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2573.394104196507
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2613.628036341565
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.436902470004
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.232193404010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.987664076008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.192373142002
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 632

 Acceptance ratio <level 1>        (%)  =  74.5647
 Acceptance ratio <levels 1-2>     (%)  =  33.1538
 Diffusion constant           (Bohr^2)  = 5.2413E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2549.160917315382
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2530.657703701609
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2499.406863085120
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2468.156022468631
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.047450207643
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.725264317915
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.962230251543
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.284416141271
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 633

 Acceptance ratio <level 1>        (%)  =  74.3601
 Acceptance ratio <levels 1-2>     (%)  =  33.0934
 Diffusion constant           (Bohr^2)  = 5.2087E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2561.609924787229
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2543.030783856449
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2449.565070745861
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2356.099357635272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.123377524651
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.172326043264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.781594492713
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.732645974100
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 634

 Acceptance ratio <level 1>        (%)  =  74.1388
 Acceptance ratio <levels 1-2>     (%)  =  33.0445
 Diffusion constant           (Bohr^2)  = 4.8096E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2550.924848827178
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2531.381915345015
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2491.531655382580
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2451.681395420145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.087170076034
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.043173841978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.481312383235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.525308617291
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 635

 Acceptance ratio <level 1>        (%)  =  74.3829
 Acceptance ratio <levels 1-2>     (%)  =  33.0408
 Diffusion constant           (Bohr^2)  = 4.7017E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2569.142727236126
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2548.644256402516
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2637.756602531211
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2726.868948659906
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.042707427480
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.537852529917
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.752068648191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.256923545754
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 636

 Acceptance ratio <level 1>        (%)  =  74.1774
 Acceptance ratio <levels 1-2>     (%)  =  32.9009
 Diffusion constant           (Bohr^2)  = 5.0088E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2580.808735934219
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2561.900816327946
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2680.675851414057
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2799.450886500169
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.452156200143
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.561790740068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.480763679460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.371129139535
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 637

 Acceptance ratio <level 1>        (%)  =  74.3178
 Acceptance ratio <levels 1-2>     (%)  =  33.0808
 Diffusion constant           (Bohr^2)  = 4.8919E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2578.801840883801
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2560.045091380988
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2542.544509262407
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2525.043927143827
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.300986096683
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.666738868873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.601457103924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.235704331735
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 638

 Acceptance ratio <level 1>        (%)  =  74.1383
 Acceptance ratio <levels 1-2>     (%)  =  32.8711
 Diffusion constant           (Bohr^2)  = 4.5620E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2574.088236534943
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2554.630778825639
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2531.415477430532
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2508.200176035424
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.001694303175
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.433320073723
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.523857116103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.092231345554
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 639

 Acceptance ratio <level 1>        (%)  =  74.4331
 Acceptance ratio <levels 1-2>     (%)  =  33.0343
 Diffusion constant           (Bohr^2)  = 4.7970E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2563.629912569346
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2544.506624801650
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2447.090928407993
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2349.675232014335
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          62.667524361567
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.156320769851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.803365871528
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.314569463244
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 640

 Acceptance ratio <level 1>        (%)  =  74.2927
 Acceptance ratio <levels 1-2>     (%)  =  33.1190
 Diffusion constant           (Bohr^2)  = 5.1930E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2587.461878483929
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2567.714838855981
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2474.645726874391
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2381.576614892801
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.291276221820
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.150469128772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.296836826119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.437643919167
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 641

 Acceptance ratio <level 1>        (%)  =  74.4527
 Acceptance ratio <levels 1-2>     (%)  =  33.0980
 Diffusion constant           (Bohr^2)  = 4.8368E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2583.442669325557
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2562.896507905035
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2458.921549614491
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2354.946591323947
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.090398014393
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.461858632398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.883003363952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.511542745947
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 642

 Acceptance ratio <level 1>        (%)  =  74.5680
 Acceptance ratio <levels 1-2>     (%)  =  33.2487
 Diffusion constant           (Bohr^2)  = 4.9756E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2593.745426422593
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2572.948368857118
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2475.420308407359
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2377.892247957599
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.341294159345
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.771679082907
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.972904616475
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.542519692913
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 643

 Acceptance ratio <level 1>        (%)  =  74.4248
 Acceptance ratio <levels 1-2>     (%)  =  33.1752
 Diffusion constant           (Bohr^2)  = 5.3158E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2587.484470867408
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2565.942270795044
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2578.925157554174
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2591.908044313303
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.086436666234
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.529388871575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.622841162790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.179888957449
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 644

 Acceptance ratio <level 1>        (%)  =  74.3950
 Acceptance ratio <levels 1-2>     (%)  =  33.1715
 Diffusion constant           (Bohr^2)  = 4.5922E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2613.240472739532
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2593.130171098038
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2806.145530110240
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3019.160889122442
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.654538235365
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.951540147089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.504412688450
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.207410776725
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 645

 Acceptance ratio <level 1>        (%)  =  74.5294
 Acceptance ratio <levels 1-2>     (%)  =  33.0911
 Diffusion constant           (Bohr^2)  = 4.3026E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2603.357214290437
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2583.895361886257
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2818.334252843533
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3052.773143800809
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.006088998052
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.809093559951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.644739034309
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.841734472409
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 646

 Acceptance ratio <level 1>        (%)  =  74.4243
 Acceptance ratio <levels 1-2>     (%)  =  33.0697
 Diffusion constant           (Bohr^2)  = 4.4941E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2601.119539008381
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2581.369622447155
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2533.843869691611
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2486.318116936066
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.294153155096
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.398416963277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.156613278830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.052349470648
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 647

 Acceptance ratio <level 1>        (%)  =  74.2229
 Acceptance ratio <levels 1-2>     (%)  =  32.9767
 Diffusion constant           (Bohr^2)  = 4.8400E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2627.963570923064
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2606.766297315838
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2533.855922646215
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2460.945547976591
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.741510201097
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.889763904232
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.527589716049
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.379336012914
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 648

 Acceptance ratio <level 1>        (%)  =  74.7173
 Acceptance ratio <levels 1-2>     (%)  =  33.2161
 Diffusion constant           (Bohr^2)  = 4.7296E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2628.215072339237
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2605.900531041104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2861.065339085951
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3116.230147130796
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.858777892003
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.715844901579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.783671108701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.926604099125
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 649

 Acceptance ratio <level 1>        (%)  =  74.6912
 Acceptance ratio <levels 1-2>     (%)  =  33.2013
 Diffusion constant           (Bohr^2)  = 4.8646E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2625.832195871726
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2604.652814343989
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2635.156934786572
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2665.661055229154
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.723618121607
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.609872315285
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.787070839144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.900816645467
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 650

 Acceptance ratio <level 1>        (%)  =  74.7600
 Acceptance ratio <levels 1-2>     (%)  =  33.1343
 Diffusion constant           (Bohr^2)  = 4.9752E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2620.356746567310
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2598.637829926646
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2613.301550570597
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2627.965271214547
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.263153234535
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.743409278388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.926680310994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.446424267141
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 651

 Acceptance ratio <level 1>        (%)  =  74.3531
 Acceptance ratio <levels 1-2>     (%)  =  32.9594
 Diffusion constant           (Bohr^2)  = 4.8112E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2614.986377950872
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2594.003111499401
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2520.442352047666
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2446.881592595931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.527503045342
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.626180717413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.341050339987
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.242372667916
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 652

 Acceptance ratio <level 1>        (%)  =  74.3969
 Acceptance ratio <levels 1-2>     (%)  =  33.0246
 Diffusion constant           (Bohr^2)  = 4.9943E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2607.795259868912
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2586.376199061159
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2558.076735790928
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2529.777272520697
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.963297401624
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.879055235289
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.394073335720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.478315502055
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 653

 Acceptance ratio <level 1>        (%)  =  74.4866
 Acceptance ratio <levels 1-2>     (%)  =  33.0934
 Diffusion constant           (Bohr^2)  = 4.7207E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2594.517783277380
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2572.358630692842
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2586.968838896324
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2601.579047099807
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.703389178408
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.460513505481
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.895911128628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.138786801554
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 654

 Acceptance ratio <level 1>        (%)  =  74.4150
 Acceptance ratio <levels 1-2>     (%)  =  33.0608
 Diffusion constant           (Bohr^2)  = 4.7901E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2601.607041026352
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2580.585503632550
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2669.950176108572
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2759.314848584593
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.565773987673
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.181525937642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.861130180286
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.245378230317
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 655

 Acceptance ratio <level 1>        (%)  =  74.5224
 Acceptance ratio <levels 1-2>     (%)  =  33.2110
 Diffusion constant           (Bohr^2)  = 4.5372E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2593.092133017083
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2572.912279244281
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2535.373727303721
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2497.835175363162
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.724090366673
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.296443354140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.123853475779
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.551500488312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 656

 Acceptance ratio <level 1>        (%)  =  74.5424
 Acceptance ratio <levels 1-2>     (%)  =  33.1022
 Diffusion constant           (Bohr^2)  = 4.3199E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2605.089366309242
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2583.526548130273
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2630.922685059992
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2678.318821989711
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.107054772840
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.353501965340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.249860109515
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.003412917015
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 657

 Acceptance ratio <level 1>        (%)  =  74.4224
 Acceptance ratio <levels 1-2>     (%)  =  32.9967
 Diffusion constant           (Bohr^2)  = 5.0819E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2607.150911706199
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2585.974248330507
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2581.950324585088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2577.926400839669
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.720899969562
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.585210799468
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.701347714165
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.837036884259
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 658

 Acceptance ratio <level 1>        (%)  =  74.3452
 Acceptance ratio <levels 1-2>     (%)  =  32.9729
 Diffusion constant           (Bohr^2)  = 4.8142E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2598.374778266895
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2577.656035086408
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2622.360613744477
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2667.065192402546
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.262979774358
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         104.862443644415
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.937474134889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.338010264832
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 659

 Acceptance ratio <level 1>        (%)  =  74.4280
 Acceptance ratio <levels 1-2>     (%)  =  33.0999
 Diffusion constant           (Bohr^2)  = 4.9702E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2612.118661221555
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2592.169691431573
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2692.046220093151
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2791.922748754730
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          63.493206383852
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.611449014293
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -49.048933454843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.930690824402
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 660

 Acceptance ratio <level 1>        (%)  =  74.3583
 Acceptance ratio <levels 1-2>     (%)  =  32.9395
 Diffusion constant           (Bohr^2)  = 4.3464E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2613.717491764236
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2592.455677064900
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2741.274050249790
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2890.092423434680
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.806051293207
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.256385906715
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.038885667760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.588551054251
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 661

 Acceptance ratio <level 1>        (%)  =  74.4559
 Acceptance ratio <levels 1-2>     (%)  =  33.0822
 Diffusion constant           (Bohr^2)  = 4.9446E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2616.299393803853
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2594.736276890461
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2566.279936450050
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2537.823596009638
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.107353507262
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.068964282698
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.694493208844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.732882433408
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 662

 Acceptance ratio <level 1>        (%)  =  74.4192
 Acceptance ratio <levels 1-2>     (%)  =  32.9683
 Diffusion constant           (Bohr^2)  = 5.1807E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2609.941854453550
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2587.005785316263
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2594.374752313934
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2601.743719311603
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.480305731158
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.154064727258
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.055143045633
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.381384049533
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 663

 Acceptance ratio <level 1>        (%)  =  74.3890
 Acceptance ratio <levels 1-2>     (%)  =  32.9999
 Diffusion constant           (Bohr^2)  = 4.9979E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2603.281754932124
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2581.355788910371
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2894.897935966992
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3208.440083023613
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.470202615625
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.119744613706
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.982867066997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.333325068915
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 664

 Acceptance ratio <level 1>        (%)  =  74.5471
 Acceptance ratio <levels 1-2>     (%)  =  33.0236
 Diffusion constant           (Bohr^2)  = 4.9202E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2592.246228048277
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2571.235256871962
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2662.947770854603
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2754.660284837244
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.555207770186
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.605608357278
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.959853544569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.909452957477
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 665

 Acceptance ratio <level 1>        (%)  =  74.4861
 Acceptance ratio <levels 1-2>     (%)  =  33.0836
 Diffusion constant           (Bohr^2)  = 4.7974E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2623.158207241556
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2600.660869587537
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2605.539781184651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2610.418692781765
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.041574247890
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.109498975892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.652787732214
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.584863004213
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 666

 Acceptance ratio <level 1>        (%)  =  74.5703
 Acceptance ratio <levels 1-2>     (%)  =  33.0343
 Diffusion constant           (Bohr^2)  = 4.6893E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2608.550885342224
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2586.527237273518
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2840.617748366768
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3094.708259460017
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.567884662577
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.923446387031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.089775835284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.734214110830
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 667

 Acceptance ratio <level 1>        (%)  =  74.6168
 Acceptance ratio <levels 1-2>     (%)  =  33.0097
 Diffusion constant           (Bohr^2)  = 5.1137E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2614.657948655834
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2592.417224615627
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2583.643767758580
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2574.870310901534
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.784960634077
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.382809083626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.654622076618
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.056773627070
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 668

 Acceptance ratio <level 1>        (%)  =  74.4945
 Acceptance ratio <levels 1-2>     (%)  =  32.9818
 Diffusion constant           (Bohr^2)  = 5.0274E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2636.278386440419
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2613.502463577645
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2746.954933366892
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2880.407403156139
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.320159456645
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.889975745623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.724760077393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.154943788415
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 669

 Acceptance ratio <level 1>        (%)  =  74.5294
 Acceptance ratio <levels 1-2>     (%)  =  32.9980
 Diffusion constant           (Bohr^2)  = 4.8090E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2624.077504257596
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2601.709498253882
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2687.626394247412
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2773.543290240942
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.912242597585
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.046133750431
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.334332969167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.200441816321
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 670

 Acceptance ratio <level 1>        (%)  =  74.5113
 Acceptance ratio <levels 1-2>     (%)  =  32.9334
 Diffusion constant           (Bohr^2)  = 5.2835E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2625.635206082859
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2603.772857284325
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2559.921274653515
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2516.069692022706
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.406585392405
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.984246626733
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.408210383111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.830549148783
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 671

 Acceptance ratio <level 1>        (%)  =  74.5722
 Acceptance ratio <levels 1-2>     (%)  =  33.0157
 Diffusion constant           (Bohr^2)  = 5.0777E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2621.334408082240
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2600.368396110970
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2593.009188818113
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2585.649981525255
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          64.510248565140
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.137525255029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.526485944542
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.899209254652
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 672

 Acceptance ratio <level 1>        (%)  =  74.4661
 Acceptance ratio <levels 1-2>     (%)  =  32.9129
 Diffusion constant           (Bohr^2)  = 4.9959E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2648.388379311928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2625.845513438243
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2724.953737535084
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2824.061961631924
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.087102467555
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.624079812491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.008429624532
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.471452279596
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 673

 Acceptance ratio <level 1>        (%)  =  74.8140
 Acceptance ratio <levels 1-2>     (%)  =  33.1748
 Diffusion constant           (Bohr^2)  = 4.4742E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2635.520381484428
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2612.192702862839
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2598.926758000314
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2585.660813137790
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.871915215459
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.134823155541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.935137175648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.672229235566
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 674

 Acceptance ratio <level 1>        (%)  =  74.5350
 Acceptance ratio <levels 1-2>     (%)  =  32.9608
 Diffusion constant           (Bohr^2)  = 4.4758E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2652.042320185942
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2628.970720531961
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2653.362194357989
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2677.753668184017
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.615836247851
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.908726307377
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.733861679402
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.440971619875
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 675

 Acceptance ratio <level 1>        (%)  =  74.6684
 Acceptance ratio <levels 1-2>     (%)  =  32.9460
 Diffusion constant           (Bohr^2)  = 4.4724E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2669.931759895356
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2647.854889003926
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2572.811216297508
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2497.767543591088
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.621107485300
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.616785574752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.206364758163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.210686668711
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 676

 Acceptance ratio <level 1>        (%)  =  74.7391
 Acceptance ratio <levels 1-2>     (%)  =  33.1078
 Diffusion constant           (Bohr^2)  = 5.1239E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2662.103258202865
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2639.550953440698
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2634.368087197236
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2629.185220953775
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.096541356038
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.272952680641
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.821966930901
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.645555606298
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 677

 Acceptance ratio <level 1>        (%)  =  74.5610
 Acceptance ratio <levels 1-2>     (%)  =  33.0013
 Diffusion constant           (Bohr^2)  = 4.9834E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2674.226658942309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2650.754960435948
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2660.503612596831
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2670.252264757714
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.015935100231
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.669421018446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.159373645214
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.505887726999
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 678

 Acceptance ratio <level 1>        (%)  =  74.6475
 Acceptance ratio <levels 1-2>     (%)  =  32.9757
 Diffusion constant           (Bohr^2)  = 5.0840E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2672.788290887569
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2649.435711334745
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2586.840196650684
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2524.244681966623
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.896816146694
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.415798615434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.485649185100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.966666716361
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 679

 Acceptance ratio <level 1>        (%)  =  74.7145
 Acceptance ratio <levels 1-2>     (%)  =  32.9929
 Diffusion constant           (Bohr^2)  = 4.8945E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2660.904917973342
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2637.395818877320
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2589.561393525199
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2541.726968173079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.053335689892
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.014411012714
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.681904765486
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.720829442664
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 680

 Acceptance ratio <level 1>        (%)  =  74.4406
 Acceptance ratio <levels 1-2>     (%)  =  32.9111
 Diffusion constant           (Bohr^2)  = 4.8543E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2652.642021089758
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2629.637829941314
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2590.599853112088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2551.561876282863
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.548427742316
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.367012695971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.157138100015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.338553146359
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 681

 Acceptance ratio <level 1>        (%)  =  74.4210
 Acceptance ratio <levels 1-2>     (%)  =  32.9688
 Diffusion constant           (Bohr^2)  = 4.5876E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2652.811753139774
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2630.292994311413
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2669.161772636861
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2708.030550962308
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.062995422232
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.825831538752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.364888260643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.602052144123
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 682

 Acceptance ratio <level 1>        (%)  =  74.4661
 Acceptance ratio <levels 1-2>     (%)  =  32.9674
 Diffusion constant           (Bohr^2)  = 4.7035E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2661.714556425557
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2639.010059720764
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2544.750995380583
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2450.491931040402
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.248733298663
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.686340669010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.093509442631
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.655902072285
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 683

 Acceptance ratio <level 1>        (%)  =  74.4434
 Acceptance ratio <levels 1-2>     (%)  =  32.9376
 Diffusion constant           (Bohr^2)  = 4.7330E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2647.504830743698
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2625.151243389592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2525.139751544582
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2425.128259699572
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.897823947976
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.257927627173
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.506848295473
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.146744616276
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 684

 Acceptance ratio <level 1>        (%)  =  74.3815
 Acceptance ratio <levels 1-2>     (%)  =  32.9450
 Diffusion constant           (Bohr^2)  = 4.7670E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2642.182267280444
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2619.502678271799
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2484.901056303816
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2350.299434335833
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.223825602516
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.427657945081
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.117594442401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.913762099836
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 685

 Acceptance ratio <level 1>        (%)  =  74.5903
 Acceptance ratio <levels 1-2>     (%)  =  32.9488
 Diffusion constant           (Bohr^2)  = 4.8671E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2654.393352542761
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2632.061168058510
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2597.423443004291
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2562.785717950071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.876421078122
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.531917479504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.959849948627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.304353547244
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 686

 Acceptance ratio <level 1>        (%)  =  74.3629
 Acceptance ratio <levels 1-2>     (%)  =  32.8083
 Diffusion constant           (Bohr^2)  = 4.6196E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2664.130935419592
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2641.838226874942
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2523.389397702704
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2404.940568530465
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          65.836945138520
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.767659374870
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.627414753778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.696700517428
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 687

 Acceptance ratio <level 1>        (%)  =  74.5550
 Acceptance ratio <levels 1-2>     (%)  =  32.8995
 Diffusion constant           (Bohr^2)  = 5.3048E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2668.443012688641
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2644.746424676552
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2602.116602635141
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2559.486780593728
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.240824605959
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.942438026234
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.433631601340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.732018181065
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 688

 Acceptance ratio <level 1>        (%)  =  74.5047
 Acceptance ratio <levels 1-2>     (%)  =  32.9604
 Diffusion constant           (Bohr^2)  = 5.3252E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2668.046819335582
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2644.751292880099
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2544.986061172637
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2445.220829465175
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.839763049354
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.400226329837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.870693244244
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.310229963761
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 689

 Acceptance ratio <level 1>        (%)  =  74.5075
 Acceptance ratio <levels 1-2>     (%)  =  32.8525
 Diffusion constant           (Bohr^2)  = 4.4638E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2668.006180722701
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2644.996559516598
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2539.798408467011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2434.600257417423
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.553857799974
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.200435147954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.800827461547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.154250113567
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 690

 Acceptance ratio <level 1>        (%)  =  74.6680
 Acceptance ratio <levels 1-2>     (%)  =  33.0990
 Diffusion constant           (Bohr^2)  = 4.4977E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2665.773215478097
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2642.517348712641
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2574.721963875912
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2506.926579039186
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.800103359327
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.582454229671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.979667065638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.197316195295
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 691

 Acceptance ratio <level 1>        (%)  =  74.6052
 Acceptance ratio <levels 1-2>     (%)  =  32.8920
 Diffusion constant           (Bohr^2)  = 4.8956E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2664.361503289432
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2640.028385165735
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2605.309417003483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2570.590448841231
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.877354717568
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.465309113281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.399775575030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.811821179317
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 692

 Acceptance ratio <level 1>        (%)  =  74.6722
 Acceptance ratio <levels 1-2>     (%)  =  32.9497
 Diffusion constant           (Bohr^2)  = 4.5879E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2664.312525451324
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2641.252381795362
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2636.634844107797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2632.017306420233
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          66.604380249832
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.835562689564
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.492831791206
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.261649351474
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 693

 Acceptance ratio <level 1>        (%)  =  74.6401
 Acceptance ratio <levels 1-2>     (%)  =  32.9297
 Diffusion constant           (Bohr^2)  = 5.0514E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2671.146996506396
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2646.928698657889
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2607.550153648567
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2568.171608639244
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.762534442377
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.516930970916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.123163586859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.368767058320
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 694

 Acceptance ratio <level 1>        (%)  =  74.6070
 Acceptance ratio <levels 1-2>     (%)  =  32.9994
 Diffusion constant           (Bohr^2)  = 4.7259E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2668.365427955485
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2644.310052208082
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2594.748262404214
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2545.186472600345
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.599612341273
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.475442144977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.969853587876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.094023784173
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 695

 Acceptance ratio <level 1>        (%)  =  74.6531
 Acceptance ratio <levels 1-2>     (%)  =  33.0087
 Diffusion constant           (Bohr^2)  = 5.0863E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2685.442757122286
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2661.741849315419
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2670.668478561962
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2679.595107808506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.245144400739
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.795143509977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.116644293607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.566645184368
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 696

 Acceptance ratio <level 1>        (%)  =  74.7377
 Acceptance ratio <levels 1-2>     (%)  =  32.9581
 Diffusion constant           (Bohr^2)  = 4.7327E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2684.565980159915
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2660.877258656368
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2622.151712724729
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2583.426166793089
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.232958097418
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.750533525805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.731309680204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.213734251818
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 697

 Acceptance ratio <level 1>        (%)  =  74.5359
 Acceptance ratio <levels 1-2>     (%)  =  32.7832
 Diffusion constant           (Bohr^2)  = 4.6080E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2682.712141328854
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2659.035701351812
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2721.705965520169
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2784.376229688525
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.220676570914
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.128499685549
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.877815662546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.969992547911
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 698

 Acceptance ratio <level 1>        (%)  =  74.5089
 Acceptance ratio <levels 1-2>     (%)  =  32.8130
 Diffusion constant           (Bohr^2)  = 5.2046E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2679.724023071217
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2655.579480322606
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3157.298973583876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3659.018466845147
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.688779342481
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.218761085329
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.211721502388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.681739759540
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 699

 Acceptance ratio <level 1>        (%)  =  74.6308
 Acceptance ratio <levels 1-2>     (%)  =  32.8753
 Diffusion constant           (Bohr^2)  = 4.6944E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2687.102294814970
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2661.917746408846
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2633.400107888955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2604.882469369063
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.728784999994
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.464419103556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.974347315329
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.238713211767
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 700

 Acceptance ratio <level 1>        (%)  =  74.6205
 Acceptance ratio <levels 1-2>     (%)  =  32.8488
 Diffusion constant           (Bohr^2)  = 5.1058E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2695.763302561605
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2671.859587013364
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2717.907319641005
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2763.955052268647
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.447952142112
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.683615736830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.915036909233
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.679373314515
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 701

 Acceptance ratio <level 1>        (%)  =  74.8651
 Acceptance ratio <levels 1-2>     (%)  =  32.9176
 Diffusion constant           (Bohr^2)  = 4.6361E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2690.402406174664
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2665.586977506998
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2707.135065980057
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2748.683154453118
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.359665261537
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.450063537842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.426910966536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.336512690231
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 702

 Acceptance ratio <level 1>        (%)  =  74.6991
 Acceptance ratio <levels 1-2>     (%)  =  32.8325
 Diffusion constant           (Bohr^2)  = 4.3638E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2683.657400079571
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2658.982953239545
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2601.343818195324
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2543.704683151104
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.218683433896
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.152176030127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.207231835841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.273739239610
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 703

 Acceptance ratio <level 1>        (%)  =  74.7117
 Acceptance ratio <levels 1-2>     (%)  =  32.8251
 Diffusion constant           (Bohr^2)  = 4.8786E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2691.282515564907
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2666.732912034944
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2915.489493500001
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3164.246074965059
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.093840123835
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.484787105132
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.627436224530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.236489243233
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 704

 Acceptance ratio <level 1>        (%)  =  74.6745
 Acceptance ratio <levels 1-2>     (%)  =  32.8409
 Diffusion constant           (Bohr^2)  = 4.5549E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2688.620949075292
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2663.576353373701
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2823.505259744866
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2983.434166116030
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.588832295461
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.318817523700
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.226811276903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.496826048664
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 705

 Acceptance ratio <level 1>        (%)  =  74.3885
 Acceptance ratio <levels 1-2>     (%)  =  32.7218
 Diffusion constant           (Bohr^2)  = 4.8782E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2702.711880535207
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2677.474838210564
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2679.229712574042
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2680.984586937520
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.781278918514
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.737658133454
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.479998430944
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.523619216004
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 706

 Acceptance ratio <level 1>        (%)  =  74.5824
 Acceptance ratio <levels 1-2>     (%)  =  32.8204
 Diffusion constant           (Bohr^2)  = 4.9231E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2708.217661943033
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2683.284784934276
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2768.347480547747
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2853.410176161216
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.477113602627
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.112452516354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.076867714781
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.441528801054
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 707

 Acceptance ratio <level 1>        (%)  =  74.4745
 Acceptance ratio <levels 1-2>     (%)  =  32.7576
 Diffusion constant           (Bohr^2)  = 4.6104E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2711.817688728453
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2686.869879259785
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2586.027060056577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2485.184240853368
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.492046062539
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.055853645804
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.785559299315
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.221751716050
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 708

 Acceptance ratio <level 1>        (%)  =  74.6959
 Acceptance ratio <levels 1-2>     (%)  =  33.1152
 Diffusion constant           (Bohr^2)  = 4.9430E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2712.962857763351
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2688.104246763351
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2717.307799932828
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2746.511353102306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.402847593871
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.937902095007
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.770843064288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.235788563153
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 709

 Acceptance ratio <level 1>        (%)  =  74.6959
 Acceptance ratio <levels 1-2>     (%)  =  33.1036
 Diffusion constant           (Bohr^2)  = 4.8819E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2701.847753455648
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2676.237637973641
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2720.235079483263
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2764.232520992887
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.154352075878
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.422274938113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.413784543070
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.145861680835
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 710

 Acceptance ratio <level 1>        (%)  =  74.5038
 Acceptance ratio <levels 1-2>     (%)  =  32.8265
 Diffusion constant           (Bohr^2)  = 4.7196E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2699.974635119319
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2675.529367804176
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3003.231863091940
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3330.934358379703
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.989503909014
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.754189898679
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.338287726490
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.573601736825
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 711

 Acceptance ratio <level 1>        (%)  =  74.4303
 Acceptance ratio <levels 1-2>     (%)  =  32.8176
 Diffusion constant           (Bohr^2)  = 4.7031E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2698.211545633712
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2673.962247999098
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2707.320957794039
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2740.679667588980
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.793534228486
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.413890127795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.589731215867
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.969375316557
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 712

 Acceptance ratio <level 1>        (%)  =  74.6033
 Acceptance ratio <levels 1-2>     (%)  =  32.8213
 Diffusion constant           (Bohr^2)  = 4.9625E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2692.473955352646
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2668.106525578502
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2694.558253316421
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2721.009981054340
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.911666368015
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.097802424868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.964148147408
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.778012090554
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 713

 Acceptance ratio <level 1>        (%)  =  74.5582
 Acceptance ratio <levels 1-2>     (%)  =  32.7404
 Diffusion constant           (Bohr^2)  = 4.7076E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2686.480090067654
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2662.337605906694
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2649.609504716150
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2636.881403525606
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.686720754831
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.874569394589
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.222357730303
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.034509090545
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 714

 Acceptance ratio <level 1>        (%)  =  74.5466
 Acceptance ratio <levels 1-2>     (%)  =  32.8399
 Diffusion constant           (Bohr^2)  = 4.3400E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2690.552624944524
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2667.009742459933
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2539.669716293880
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2412.329690127828
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.087119078461
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.735748652521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.223177817115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.574548243056
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 715

 Acceptance ratio <level 1>        (%)  =  74.5833
 Acceptance ratio <levels 1-2>     (%)  =  32.8139
 Diffusion constant           (Bohr^2)  = 4.7687E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2708.914791181234
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2684.856356575228
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2606.289166806108
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2527.721977036987
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.602671199876
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.001833018483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.904002338926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.504840520319
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 716

 Acceptance ratio <level 1>        (%)  =  74.3564
 Acceptance ratio <levels 1-2>     (%)  =  32.7948
 Diffusion constant           (Bohr^2)  = 4.7680E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2702.011809755370
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2678.507518941066
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2528.155152010915
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2377.802785080764
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.048527408175
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.773778701643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.493639593564
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.768388300096
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 717

 Acceptance ratio <level 1>        (%)  =  74.3597
 Acceptance ratio <levels 1-2>     (%)  =  32.7958
 Diffusion constant           (Bohr^2)  = 4.7787E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2711.654561485638
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2687.374143575074
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2530.538763972846
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2373.703384370618
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.824654504434
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.166521506193
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.837246276989
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.495379275231
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 718

 Acceptance ratio <level 1>        (%)  =  74.3987
 Acceptance ratio <levels 1-2>     (%)  =  32.7688
 Diffusion constant           (Bohr^2)  = 4.7260E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2691.112738870768
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2667.379358518798
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2573.365331878577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2479.351305238356
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.277616945842
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.404378008702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.449117719270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.322356656410
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2401


 =========================================================================
 In block : 719

 Acceptance ratio <level 1>        (%)  =  74.6145
 Acceptance ratio <levels 1-2>     (%)  =  32.8283
 Diffusion constant           (Bohr^2)  = 4.8179E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2706.418357908298
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2681.428206357659
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2633.579388298415
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2585.730570239172
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.534388144510
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.769889365990
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.360057483967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.124556262487
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 720

 Acceptance ratio <level 1>        (%)  =  74.6652
 Acceptance ratio <levels 1-2>     (%)  =  32.9683
 Diffusion constant           (Bohr^2)  = 4.5348E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2687.337279660979
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2663.354956935214
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2686.708555036882
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2710.062153138552
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.526559319636
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.465792700562
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.758924432359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.819691051434
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 721

 Acceptance ratio <level 1>        (%)  =  74.5192
 Acceptance ratio <levels 1-2>     (%)  =  32.8878
 Diffusion constant           (Bohr^2)  = 4.7223E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2699.832294448765
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2675.021823512231
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2581.674153732883
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2488.326483953535
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.354707530404
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.634351313874
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.132336689442
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.852692905973
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 722

 Acceptance ratio <level 1>        (%)  =  74.6722
 Acceptance ratio <levels 1-2>     (%)  =  32.8706
 Diffusion constant           (Bohr^2)  = 4.6195E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2706.033894864912
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2680.503546566273
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2612.147128914997
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2543.790711263720
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.074584892510
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.882820701557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.667820917385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.859585108338
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 723

 Acceptance ratio <level 1>        (%)  =  74.6219
 Acceptance ratio <levels 1-2>     (%)  =  32.8427
 Diffusion constant           (Bohr^2)  = 4.6330E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2698.271782835529
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2674.059546078450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2674.994612336930
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2675.929678595409
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.756473350950
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.678517242653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.564467725928
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.642423834226
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 724

 Acceptance ratio <level 1>        (%)  =  74.6210
 Acceptance ratio <levels 1-2>     (%)  =  32.8697
 Diffusion constant           (Bohr^2)  = 4.3639E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2699.010229559807
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2675.522929041469
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2617.731898780695
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2559.940868519921
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.031537112208
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.282736896341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.610540754101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.359340969969
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 725

 Acceptance ratio <level 1>        (%)  =  74.5406
 Acceptance ratio <levels 1-2>     (%)  =  32.7651
 Diffusion constant           (Bohr^2)  = 4.6964E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2713.769646465168
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2688.074952175446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2669.239324126623
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2650.403696077799
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.238930883592
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.020621424810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.149337213399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.367646672181
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 726

 Acceptance ratio <level 1>        (%)  =  74.6824
 Acceptance ratio <levels 1-2>     (%)  =  32.9562
 Diffusion constant           (Bohr^2)  = 4.4648E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2713.542662281659
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2689.068252552641
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2678.710602634467
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2668.352952716296
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.018646322889
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.635357338136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.770532431800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.153821416552
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 727

 Acceptance ratio <level 1>        (%)  =  74.6615
 Acceptance ratio <levels 1-2>     (%)  =  32.8246
 Diffusion constant           (Bohr^2)  = 4.6334E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2689.890376322038
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2664.686023177538
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        6868.391905320958
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =       11072.097787464370
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.748589738369
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.374237715324
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.210261278830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.584613301875
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 728

 Acceptance ratio <level 1>        (%)  =  74.6996
 Acceptance ratio <levels 1-2>     (%)  =  32.8995
 Diffusion constant           (Bohr^2)  = 4.9329E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2694.937503660950
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2670.093797276776
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2627.695319370790
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2585.296841464803
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.387942978045
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.349433819021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.448919914518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.487429073541
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 729

 Acceptance ratio <level 1>        (%)  =  74.6145
 Acceptance ratio <levels 1-2>     (%)  =  32.8292
 Diffusion constant           (Bohr^2)  = 4.4091E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2695.769920691523
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2671.096658113814
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2623.926061842029
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2576.755465570244
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.217499171579
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.909177121390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.862748008381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.171070058571
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 730

 Acceptance ratio <level 1>        (%)  =  74.5429
 Acceptance ratio <levels 1-2>     (%)  =  32.6288
 Diffusion constant           (Bohr^2)  = 4.9909E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2681.530581282444
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2657.126193569224
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2696.588646667980
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2736.051099766737
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.948624307091
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.814738827792
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.298348379793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.432233859093
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 731

 Acceptance ratio <level 1>        (%)  =  74.7094
 Acceptance ratio <levels 1-2>     (%)  =  32.7995
 Diffusion constant           (Bohr^2)  = 4.6462E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2692.075892156719
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2666.788420777304
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2864.360404765383
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3061.932388753462
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.831707973287
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.994846577924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.577964902472
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.414826297836
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 732

 Acceptance ratio <level 1>        (%)  =  74.7414
 Acceptance ratio <levels 1-2>     (%)  =  32.8334
 Diffusion constant           (Bohr^2)  = 4.4454E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2677.367086293105
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2652.404444772295
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2591.535654756836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2530.666864741378
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.506878114681
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.066366540120
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.073336953099
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.513848527660
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 733

 Acceptance ratio <level 1>        (%)  =  74.5838
 Acceptance ratio <levels 1-2>     (%)  =  32.6814
 Diffusion constant           (Bohr^2)  = 4.6709E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2676.939282960599
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2651.751251833659
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2596.344153540371
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2540.937055247083
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.732267720811
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.356246947234
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.208709700007
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.584730473583
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 734

 Acceptance ratio <level 1>        (%)  =  74.7624
 Acceptance ratio <levels 1-2>     (%)  =  32.8883
 Diffusion constant           (Bohr^2)  = 4.6366E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2664.658231240611
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2639.087220538368
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2716.774278918557
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2794.461337298747
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.115247296114
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.822572580494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.364534022826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.657208738446
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 735

 Acceptance ratio <level 1>        (%)  =  74.7405
 Acceptance ratio <levels 1-2>     (%)  =  32.8678
 Diffusion constant           (Bohr^2)  = 4.9098E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2679.421929422035
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2653.328117313219
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2706.176178301404
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2759.024239289588
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.638048702686
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.000776345733
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.878574459314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.515846816268
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 736

 Acceptance ratio <level 1>        (%)  =  74.6177
 Acceptance ratio <levels 1-2>     (%)  =  32.8609
 Diffusion constant           (Bohr^2)  = 4.9271E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2689.930863577125
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2664.596011043768
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2676.192303280473
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2687.788595517177
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.879089127228
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.700868385387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.069543032030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.247763773872
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 737

 Acceptance ratio <level 1>        (%)  =  74.5843
 Acceptance ratio <levels 1-2>     (%)  =  32.7148
 Diffusion constant           (Bohr^2)  = 5.0643E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2686.404540861035
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2662.231943653356
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2541.468308938887
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2420.704674224417
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.716833801550
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.880908075097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.346485460138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.182411186591
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 738

 Acceptance ratio <level 1>        (%)  =  74.4792
 Acceptance ratio <levels 1-2>     (%)  =  32.7562
 Diffusion constant           (Bohr^2)  = 4.8683E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2681.816781610556
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2657.981289312688
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2655.310511225661
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2652.639733138635
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.379728891738
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.033105747400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.453642500747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.800265645086
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 739

 Acceptance ratio <level 1>        (%)  =  74.5182
 Acceptance ratio <levels 1-2>     (%)  =  32.7358
 Diffusion constant           (Bohr^2)  = 4.8037E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2701.436276127815
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2677.490145140564
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2607.791291096822
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2538.092437053078
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.490367581121
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.619328894482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.793012330574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.664051017213
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 740

 Acceptance ratio <level 1>        (%)  =  74.4052
 Acceptance ratio <levels 1-2>     (%)  =  32.7697
 Diffusion constant           (Bohr^2)  = 4.7975E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2705.468385790665
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2680.649701868419
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2548.070389590946
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2415.491077313472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.362920516116
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.387050589501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.829244719846
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.805114646461
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 741

 Acceptance ratio <level 1>        (%)  =  74.5219
 Acceptance ratio <levels 1-2>     (%)  =  32.6902
 Diffusion constant           (Bohr^2)  = 4.5737E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2712.247565822355
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2688.582490151079
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2926.864913233424
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3165.147336315771
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.209312265147
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.249636529662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.492213626248
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.451889361733
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 742

 Acceptance ratio <level 1>        (%)  =  74.6926
 Acceptance ratio <levels 1-2>     (%)  =  32.7520
 Diffusion constant           (Bohr^2)  = 5.0784E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2720.233253362095
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2694.175028679896
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2625.513825337668
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2556.852621995440
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.602461276070
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.662473999693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.934623792140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.874611068517
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 743

 Acceptance ratio <level 1>        (%)  =  74.6215
 Acceptance ratio <levels 1-2>     (%)  =  32.6609
 Diffusion constant           (Bohr^2)  = 5.0582E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2725.875312940895
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2700.390905518230
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2691.988473987141
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2683.586042456051
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.028644016535
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.744403836526
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.047135323575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.331375503585
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 744

 Acceptance ratio <level 1>        (%)  =  74.4555
 Acceptance ratio <levels 1-2>     (%)  =  32.7274
 Diffusion constant           (Bohr^2)  = 5.2053E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2711.120148498835
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2686.173593165773
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2708.870238807079
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2731.566884448384
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.490791926933
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.168015736400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.352341034955
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.675117225487
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 745

 Acceptance ratio <level 1>        (%)  =  74.7382
 Acceptance ratio <levels 1-2>     (%)  =  32.7860
 Diffusion constant           (Bohr^2)  = 4.7643E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2715.591367053416
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2691.072760481170
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2521.603772917117
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2352.134785353064
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.062843166116
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.259019501582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.388375309398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.192198973933
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 746

 Acceptance ratio <level 1>        (%)  =  74.5224
 Acceptance ratio <levels 1-2>     (%)  =  32.6669
 Diffusion constant           (Bohr^2)  = 5.2585E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2701.828826978817
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2676.747789388073
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2637.306427912037
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2597.865066436001
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.625274184615
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.110235503305
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.362318034568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.877356715878
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 747

 Acceptance ratio <level 1>        (%)  =  74.6740
 Acceptance ratio <levels 1-2>     (%)  =  32.8088
 Diffusion constant           (Bohr^2)  = 4.8042E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2693.788890242331
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2669.178485339764
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2605.314691311250
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2541.450897282738
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.154641496438
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.913847407123
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.583318230512
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.824112319827
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 748

 Acceptance ratio <level 1>        (%)  =  74.6670
 Acceptance ratio <levels 1-2>     (%)  =  32.6046
 Diffusion constant           (Bohr^2)  = 4.6809E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2706.376547704695
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2681.997659398405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2625.028258352482
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2568.058857306560
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.923124900162
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.309698898149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.101083825724
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.714509827737
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 749

 Acceptance ratio <level 1>        (%)  =  74.5024
 Acceptance ratio <levels 1-2>     (%)  =  32.5660
 Diffusion constant           (Bohr^2)  = 4.4778E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2701.827373250290
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2676.888459625490
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2699.698334147257
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2722.508208669024
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.483150218671
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.690522438555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.070742195137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.863369975254
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 750

 Acceptance ratio <level 1>        (%)  =  74.7363
 Acceptance ratio <levels 1-2>     (%)  =  32.7525
 Diffusion constant           (Bohr^2)  = 4.4643E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2703.279115741051
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2676.682269272240
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2640.768109716195
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2604.853950160150
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.141083062682
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.564750659022
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.870431649154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.446764052814
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 751

 Acceptance ratio <level 1>        (%)  =  74.5294
 Acceptance ratio <levels 1-2>     (%)  =  32.6646
 Diffusion constant           (Bohr^2)  = 4.4593E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2719.763079963377
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2694.358526823520
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3078.335368545910
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3462.312210268302
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.948789733727
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.580622941346
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.206659750931
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.574826543312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 752

 Acceptance ratio <level 1>        (%)  =  74.6205
 Acceptance ratio <levels 1-2>     (%)  =  32.6637
 Diffusion constant           (Bohr^2)  = 4.4868E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2701.011776447192
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2676.457750286075
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2628.833289899168
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2581.208829512262
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.098262754988
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.655197020504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.001150074622
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.444215809106
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 753

 Acceptance ratio <level 1>        (%)  =  74.8098
 Acceptance ratio <levels 1-2>     (%)  =  32.6693
 Diffusion constant           (Bohr^2)  = 4.5565E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2706.353538924569
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2680.381965447187
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3064.125308263805
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3447.868651080421
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.515810071253
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.775737487175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.310944164872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.051016748950
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 754

 Acceptance ratio <level 1>        (%)  =  74.6047
 Acceptance ratio <levels 1-2>     (%)  =  32.6721
 Diffusion constant           (Bohr^2)  = 5.3001E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2686.031365529972
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2660.573313941198
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2674.199881526456
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2687.826449111716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.002288182646
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.811545407361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.435768433679
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.626511208963
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 755

 Acceptance ratio <level 1>        (%)  =  74.4671
 Acceptance ratio <levels 1-2>     (%)  =  32.5591
 Diffusion constant           (Bohr^2)  = 4.7022E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2667.662714531441
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2642.682938578753
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2563.782213820260
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2484.881489061768
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.524012546560
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.877681002425
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.157412290429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.803743834564
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 756

 Acceptance ratio <level 1>        (%)  =  74.6219
 Acceptance ratio <levels 1-2>     (%)  =  32.5028
 Diffusion constant           (Bohr^2)  = 4.8707E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2681.360775353619
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2655.410996377598
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2662.337437165960
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2669.263877954322
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.494015569892
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.887079719022
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.206004837342
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.812940688212
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 757

 Acceptance ratio <level 1>        (%)  =  74.6070
 Acceptance ratio <levels 1-2>     (%)  =  32.7916
 Diffusion constant           (Bohr^2)  = 4.6847E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2690.083721675069
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2664.143561905214
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2678.931364699035
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2693.719167492856
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.484396363726
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.728318409491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.345948843145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.102026797380
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 758

 Acceptance ratio <level 1>        (%)  =  74.4978
 Acceptance ratio <levels 1-2>     (%)  =  32.5372
 Diffusion constant           (Bohr^2)  = 4.6767E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2705.534232058699
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2679.711520311110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2631.302308533998
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2582.893096756888
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.366948341460
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.956540358187
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.879382279747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.289790263020
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 759

 Acceptance ratio <level 1>        (%)  =  74.5791
 Acceptance ratio <levels 1-2>     (%)  =  32.7251
 Diffusion constant           (Bohr^2)  = 4.7072E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2694.492883363745
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2669.439016450322
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2641.074578650562
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2612.710140850802
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.598103507294
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.730931858905
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.606949076209
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.474120724598
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 760

 Acceptance ratio <level 1>        (%)  =  74.3996
 Acceptance ratio <levels 1-2>     (%)  =  32.6549
 Diffusion constant           (Bohr^2)  = 4.7570E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2688.266051026533
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2663.975428303815
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2610.989971264013
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2558.004514224211
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.834859316589
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.715787346516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.100303347752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.219375317825
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 761

 Acceptance ratio <level 1>        (%)  =  74.6591
 Acceptance ratio <levels 1-2>     (%)  =  32.6302
 Diffusion constant           (Bohr^2)  = 4.8342E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2683.605478960817
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2659.637980596793
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2847.583600166823
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3035.529219736853
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.511734957895
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.697235949255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.895350455399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.709849464039
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 762

 Acceptance ratio <level 1>        (%)  =  74.6833
 Acceptance ratio <levels 1-2>     (%)  =  32.5707
 Diffusion constant           (Bohr^2)  = 4.9512E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2687.235815218010
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2662.312759461090
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2761.506269139055
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2860.699778817021
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.467292350791
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.511657905213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.641860202178
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.597494647756
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 763

 Acceptance ratio <level 1>        (%)  =  74.8265
 Acceptance ratio <levels 1-2>     (%)  =  32.7753
 Diffusion constant           (Bohr^2)  = 4.8796E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2682.610993963435
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2657.306986087704
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2881.945633383650
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3106.584280679596
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.848244469601
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.511192194561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.998933486383
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.335985761424
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 764

 Acceptance ratio <level 1>        (%)  =  74.6145
 Acceptance ratio <levels 1-2>     (%)  =  32.7823
 Diffusion constant           (Bohr^2)  = 4.8981E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2685.835503848494
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2660.276330524030
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2590.984582488335
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2521.692834452640
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.103409918335
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.024836266531
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.746395565402
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.824969217206
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 765

 Acceptance ratio <level 1>        (%)  =  74.6363
 Acceptance ratio <levels 1-2>     (%)  =  32.6442
 Diffusion constant           (Bohr^2)  = 4.7303E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2687.914829990213
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2661.996195809727
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2612.026283634051
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2562.056371458375
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.462870774356
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.310958640163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.226827891849
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.378740026042
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 766

 Acceptance ratio <level 1>        (%)  =  74.5666
 Acceptance ratio <levels 1-2>     (%)  =  32.6028
 Diffusion constant           (Bohr^2)  = 4.5656E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2681.304222777891
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2655.731288874711
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2807.526503570568
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2959.321718266424
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.117170497051
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.042261918833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.124855183928
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.199763762146
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 767

 Acceptance ratio <level 1>        (%)  =  74.5698
 Acceptance ratio <levels 1-2>     (%)  =  32.6497
 Diffusion constant           (Bohr^2)  = 4.8383E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2682.285658341772
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2656.170562868539
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2633.368928860059
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2610.567294851578
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.659332067104
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.880009318459
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.268204847520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.047527596165
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 768

 Acceptance ratio <level 1>        (%)  =  74.7554
 Acceptance ratio <levels 1-2>     (%)  =  32.8078
 Diffusion constant           (Bohr^2)  = 4.9771E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2692.953256977144
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2666.457091685369
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2761.383711485535
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2856.310331285702
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.040401885647
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.187364175124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.824623053515
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.677660764038
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 769

 Acceptance ratio <level 1>        (%)  =  74.5364
 Acceptance ratio <levels 1-2>     (%)  =  32.5521
 Diffusion constant           (Bohr^2)  = 4.9460E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2693.620992340768
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2668.417996463409
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2632.519217185378
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2596.620437907347
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.747232471230
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.980038206122
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.758977409167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.526171674275
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 770

 Acceptance ratio <level 1>        (%)  =  74.4824
 Acceptance ratio <levels 1-2>     (%)  =  32.5707
 Diffusion constant           (Bohr^2)  = 4.6634E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2678.526823702045
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2653.182916003184
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2639.569206711641
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2625.955497420097
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.888144292732
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.952483324991
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.065760342840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.001421310580
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 771

 Acceptance ratio <level 1>        (%)  =  74.5694
 Acceptance ratio <levels 1-2>     (%)  =  32.5618
 Diffusion constant           (Bohr^2)  = 4.5033E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2699.088757681931
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2674.139085334636
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2841.701849425956
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3009.264613517276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.493908941165
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.994337638625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.161438142325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.661009444865
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 772

 Acceptance ratio <level 1>        (%)  =  74.5466
 Acceptance ratio <levels 1-2>     (%)  =  32.5632
 Diffusion constant           (Bohr^2)  = 4.3155E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2715.929101411952
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2689.594966202831
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2669.063412221640
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2648.531858240449
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.878371802991
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.521468524575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.754162819429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.111066097846
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 773

 Acceptance ratio <level 1>        (%)  =  74.6010
 Acceptance ratio <levels 1-2>     (%)  =  32.5070
 Diffusion constant           (Bohr^2)  = 5.3802E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2717.967934688940
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2691.269773902934
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2658.296331324985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2625.322888747037
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.242397379878
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.693250105454
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.190476442519
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.739623716943
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 774

 Acceptance ratio <level 1>        (%)  =  74.5926
 Acceptance ratio <levels 1-2>     (%)  =  32.6316
 Diffusion constant           (Bohr^2)  = 4.7848E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2702.821553725324
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2677.567985941540
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2642.392420118966
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2607.216854296393
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.797804377654
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.912236167151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.409698145950
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.295266356454
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 775

 Acceptance ratio <level 1>        (%)  =  74.5605
 Acceptance ratio <levels 1-2>     (%)  =  32.5047
 Diffusion constant           (Bohr^2)  = 4.6238E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2696.197225416568
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2670.179447290389
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2581.878304570497
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2493.577161850605
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.562014720049
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.306752155316
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.801813216383
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.057075781116
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 776

 Acceptance ratio <level 1>        (%)  =  74.4764
 Acceptance ratio <levels 1-2>     (%)  =  32.4935
 Diffusion constant           (Bohr^2)  = 4.9533E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2691.900650906299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2666.884201779690
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2628.581197763891
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2590.278193748092
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.560685720480
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.042971565082
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.163463886671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.681178042069
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 777

 Acceptance ratio <level 1>        (%)  =  74.6150
 Acceptance ratio <levels 1-2>     (%)  =  32.5935
 Diffusion constant           (Bohr^2)  = 5.0446E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2681.978098344522
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2658.352458547466
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2584.248555083768
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2510.144651620071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          67.169876390927
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.741153941722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.259200912117
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.687923361322
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 778

 Acceptance ratio <level 1>        (%)  =  74.4699
 Acceptance ratio <levels 1-2>     (%)  =  32.5739
 Diffusion constant           (Bohr^2)  = 4.9222E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2668.513482109273
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2643.547353259839
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2941.149471741921
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3238.751590224004
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.510365443305
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.474370431474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.660661499141
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.696656510972
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 779

 Acceptance ratio <level 1>        (%)  =  74.6243
 Acceptance ratio <levels 1-2>     (%)  =  32.5660
 Diffusion constant           (Bohr^2)  = 4.4141E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2663.323805857497
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2638.326299839868
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2626.839328943784
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2615.352358047700
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.541742611500
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.958413661756
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.581127790410
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.164456740155
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 780

 Acceptance ratio <level 1>        (%)  =  74.6066
 Acceptance ratio <levels 1-2>     (%)  =  32.5674
 Diffusion constant           (Bohr^2)  = 4.7115E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2666.443452964388
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2640.689459414578
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2784.488514811832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2928.287570209086
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.298230143680
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.378053365065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.463672199471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.383848978086
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 781

 Acceptance ratio <level 1>        (%)  =  74.5038
 Acceptance ratio <levels 1-2>     (%)  =  32.5549
 Diffusion constant           (Bohr^2)  = 4.8038E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2664.124077377870
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2639.081486880763
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2649.762169015378
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2660.442851149992
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.586827090977
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.360568823702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.811978337691
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.038236604966
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 782

 Acceptance ratio <level 1>        (%)  =  74.5378
 Acceptance ratio <levels 1-2>     (%)  =  32.5781
 Diffusion constant           (Bohr^2)  = 5.3537E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2680.034366584758
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2654.932260771342
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2675.382017551436
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2695.831774331530
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          68.646342407287
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.244983923910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.815782306099
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.217140789475
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 783

 Acceptance ratio <level 1>        (%)  =  74.5968
 Acceptance ratio <levels 1-2>     (%)  =  32.4977
 Diffusion constant           (Bohr^2)  = 4.9310E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2702.930928169106
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2676.136424787336
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2776.475085773372
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2876.813746759409
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.338739975641
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.862036836930
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.379427844004
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.856130982715
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 784

 Acceptance ratio <level 1>        (%)  =  74.4155
 Acceptance ratio <levels 1-2>     (%)  =  32.4019
 Diffusion constant           (Bohr^2)  = 4.7332E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2692.356951763287
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2665.869314049987
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2765.022643150725
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2864.175972251463
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.031874307169
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.508170987317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.497197520604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.020900840456
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 785

 Acceptance ratio <level 1>        (%)  =  74.5299
 Acceptance ratio <levels 1-2>     (%)  =  32.4107
 Diffusion constant           (Bohr^2)  = 4.6569E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2698.637814353810
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2670.598298978844
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2598.453945007185
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2526.309591035525
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.583751968836
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.155008164067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.795543710729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.224287515497
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 786

 Acceptance ratio <level 1>        (%)  =  74.7070
 Acceptance ratio <levels 1-2>     (%)  =  32.6283
 Diffusion constant           (Bohr^2)  = 5.2251E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2683.451952131647
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2657.444226982552
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2736.645171029232
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2815.846115075912
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.551961742966
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.814052314809
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.020157647603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.758067075760
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 787

 Acceptance ratio <level 1>        (%)  =  74.7307
 Acceptance ratio <levels 1-2>     (%)  =  32.5442
 Diffusion constant           (Bohr^2)  = 4.7400E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2712.336432930947
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2685.249715541180
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2688.751743880774
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2692.253772220367
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.630953983638
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.777043901202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.957109743550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.811019825985
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 788

 Acceptance ratio <level 1>        (%)  =  74.7814
 Acceptance ratio <levels 1-2>     (%)  =  32.6865
 Diffusion constant           (Bohr^2)  = 4.6822E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2703.667322082171
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2677.372844621435
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2780.130464636355
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2882.888084651272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.838714054606
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.053834970734
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.864317309536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.649196393408
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 789

 Acceptance ratio <level 1>        (%)  =  74.8112
 Acceptance ratio <levels 1-2>     (%)  =  32.6163
 Diffusion constant           (Bohr^2)  = 4.2276E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2694.894653150592
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2669.083096508789
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2627.877966145598
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2586.672835782409
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.355793235674
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.239729856320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.564871533720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.680934913074
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 790

 Acceptance ratio <level 1>        (%)  =  74.5796
 Acceptance ratio <levels 1-2>     (%)  =  32.5493
 Diffusion constant           (Bohr^2)  = 5.0248E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2711.820540120395
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2685.738876949511
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2598.645984434374
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2511.553091919236
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.625899764754
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.538816602205
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.970446883850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.057530046399
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 791

 Acceptance ratio <level 1>        (%)  =  74.6633
 Acceptance ratio <levels 1-2>     (%)  =  32.7316
 Diffusion constant           (Bohr^2)  = 4.6188E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2708.839576724392
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2682.617379495109
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2692.454952485813
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2702.292525476517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.766433823153
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.227419809687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.686986582897
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.226000596364
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 792

 Acceptance ratio <level 1>        (%)  =  74.6619
 Acceptance ratio <levels 1-2>     (%)  =  32.5911
 Diffusion constant           (Bohr^2)  = 4.9524E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2725.237417333602
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2698.859171989274
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2724.812931288704
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2750.766690588136
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.922481938198
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.342400359885
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.556032828652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.136114406965
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 793

 Acceptance ratio <level 1>        (%)  =  74.6526
 Acceptance ratio <levels 1-2>     (%)  =  32.5842
 Diffusion constant           (Bohr^2)  = 4.5305E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2720.559878048648
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2694.630202209191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2621.812898622814
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2548.995595036437
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.473912433327
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.421401191643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.373960454109
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.426471695794
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 794

 Acceptance ratio <level 1>        (%)  =  74.6094
 Acceptance ratio <levels 1-2>     (%)  =  32.5702
 Diffusion constant           (Bohr^2)  = 4.6327E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2723.410132684101
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2697.286729351556
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2629.860342672048
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2562.433955992541
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.667639926417
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.544902133131
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.082342412518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.205080205804
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 795

 Acceptance ratio <level 1>        (%)  =  74.7321
 Acceptance ratio <levels 1-2>     (%)  =  32.6107
 Diffusion constant           (Bohr^2)  = 4.7479E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2730.522774681187
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2704.162900763619
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2657.085652419729
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2610.008404075840
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.904110511438
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.586657777959
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.917989947158
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.235442680638
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 796

 Acceptance ratio <level 1>        (%)  =  74.7187
 Acceptance ratio <levels 1-2>     (%)  =  32.5330
 Diffusion constant           (Bohr^2)  = 4.8008E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2719.412837197406
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2693.582438083546
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2623.197578291780
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2552.812718500012
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.374635707730
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.987941225178
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.424201326466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.810895809018
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 797

 Acceptance ratio <level 1>        (%)  =  74.5057
 Acceptance ratio <levels 1-2>     (%)  =  32.4251
 Diffusion constant           (Bohr^2)  = 4.3434E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2724.504411687888
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2697.114713052317
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2654.185236994220
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2611.255760936122
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.933935229441
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.304353822677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.577735274710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.207316681474
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 798

 Acceptance ratio <level 1>        (%)  =  74.7712
 Acceptance ratio <levels 1-2>     (%)  =  32.5953
 Diffusion constant           (Bohr^2)  = 4.6188E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2732.949701823406
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2704.974148948047
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2624.077283114045
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2543.180417280044
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.519789469230
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.591832413330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.132487547216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.060444603116
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 799

 Acceptance ratio <level 1>        (%)  =  74.6243
 Acceptance ratio <levels 1-2>     (%)  =  32.4354
 Diffusion constant           (Bohr^2)  = 4.6984E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2738.911479998917
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2711.892690244797
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3486.124032275848
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4260.355374306899
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.563026347990
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.608697151399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.107295855563
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.061625052154
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 800

 Acceptance ratio <level 1>        (%)  =  74.6298
 Acceptance ratio <levels 1-2>     (%)  =  32.4465
 Diffusion constant           (Bohr^2)  = 4.4417E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2738.820586138535
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2712.999986908798
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2690.313076264525
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2667.626165620251
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.364835823607
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.992490499985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.134739578265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.507084901888
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 801

 Acceptance ratio <level 1>        (%)  =  74.5043
 Acceptance ratio <levels 1-2>     (%)  =  32.3907
 Diffusion constant           (Bohr^2)  = 4.5021E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2741.271394059308
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2715.176673035347
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2689.935053468139
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2664.693433900931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.638957617832
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.218739128887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.763773996593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.183992485538
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 802

 Acceptance ratio <level 1>        (%)  =  74.5787
 Acceptance ratio <levels 1-2>     (%)  =  32.4698
 Diffusion constant           (Bohr^2)  = 5.3472E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2742.930447712489
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2715.107824048816
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2638.133252893241
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2561.158681737666
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.366860257543
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.518561841752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.256131972514
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.104430388305
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 803

 Acceptance ratio <level 1>        (%)  =  74.7954
 Acceptance ratio <levels 1-2>     (%)  =  32.5860
 Diffusion constant           (Bohr^2)  = 4.8708E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2762.177959996738
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2734.132021699825
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2693.267382304949
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2652.402742910075
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.590174890784
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.209211990731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.041620458405
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.422583358458
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 804

 Acceptance ratio <level 1>        (%)  =  74.6331
 Acceptance ratio <levels 1-2>     (%)  =  32.5395
 Diffusion constant           (Bohr^2)  = 4.8375E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2739.086018367761
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2711.570226919014
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2604.207630100205
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2496.845033281396
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.060028042617
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.744858244820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.236864972107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.552034769905
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 805

 Acceptance ratio <level 1>        (%)  =  74.7535
 Acceptance ratio <levels 1-2>     (%)  =  32.5479
 Diffusion constant           (Bohr^2)  = 4.4725E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2748.958993444172
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2721.381046223448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2776.874347285457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2832.367648347465
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.122183814594
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.728633333648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.062970694968
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.456521175915
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 806

 Acceptance ratio <level 1>        (%)  =  74.7270
 Acceptance ratio <levels 1-2>     (%)  =  32.5326
 Diffusion constant           (Bohr^2)  = 4.6559E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2756.064262562264
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2728.542752776474
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3051.844924324726
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3375.147095872979
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.065746379660
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.215320925177
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.141813022891
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.992238477375
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 807

 Acceptance ratio <level 1>        (%)  =  74.6666
 Acceptance ratio <levels 1-2>     (%)  =  32.4684
 Diffusion constant           (Bohr^2)  = 4.5600E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2751.185678544458
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2723.085648511239
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2716.724702658264
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2710.363756805289
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.644266627090
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.814170885288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.842424924544
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.672520666346
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 808

 Acceptance ratio <level 1>        (%)  =  74.7852
 Acceptance ratio <levels 1-2>     (%)  =  32.6307
 Diffusion constant           (Bohr^2)  = 4.7183E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2756.481214368707
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2728.532648777122
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2667.996547311423
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2607.460445845723
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.492802185456
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.102107002617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.907260540441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.297955723280
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 809

 Acceptance ratio <level 1>        (%)  =  74.8089
 Acceptance ratio <levels 1-2>     (%)  =  32.4991
 Diffusion constant           (Bohr^2)  = 4.5072E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2753.197298526658
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2724.815047210596
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2638.834344491649
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2552.853641772702
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.926487909932
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.946956675221
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.372894215833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.352425450543
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 810

 Acceptance ratio <level 1>        (%)  =  74.8307
 Acceptance ratio <levels 1-2>     (%)  =  32.5326
 Diffusion constant           (Bohr^2)  = 4.2619E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2758.379264407864
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2730.210283776246
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2805.243683173491
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2880.277082570737
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.713217225488
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.304725202956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.623875910494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.032367933026
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 811

 Acceptance ratio <level 1>        (%)  =  74.6159
 Acceptance ratio <levels 1-2>     (%)  =  32.4335
 Diffusion constant           (Bohr^2)  = 4.9354E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2783.273544634125
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2754.500293882736
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2782.410764654661
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2810.321235426589
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.317487345261
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.811853843209
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.240092292400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.745725794452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 812

 Acceptance ratio <level 1>        (%)  =  74.6298
 Acceptance ratio <levels 1-2>     (%)  =  32.4549
 Diffusion constant           (Bohr^2)  = 4.9277E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2765.793927557537
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2736.611492448184
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2759.734179214337
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2782.856865980491
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.726671703225
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.512514673485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.668986367449
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.883143397189
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 813

 Acceptance ratio <level 1>        (%)  =  74.5722
 Acceptance ratio <levels 1-2>     (%)  =  32.4135
 Diffusion constant           (Bohr^2)  = 4.8354E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2780.256702757964
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2751.413605811593
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2770.143231715324
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2788.872857619055
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.387333540242
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.449171846344
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.551650164407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.489811858305
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 814

 Acceptance ratio <level 1>        (%)  =  74.7842
 Acceptance ratio <levels 1-2>     (%)  =  32.5135
 Diffusion constant           (Bohr^2)  = 4.5956E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2800.071127716436
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2770.833892333109
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3495.518109067113
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4220.202325801116
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.781471977197
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.523730221495
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.403799580904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.661541336606
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 815

 Acceptance ratio <level 1>        (%)  =  74.8791
 Acceptance ratio <levels 1-2>     (%)  =  32.7223
 Diffusion constant           (Bohr^2)  = 4.6899E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2817.743219376505
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2787.453446205735
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2699.394525234014
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2611.335604262292
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.834009764641
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.297378687497
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.817161038960
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.353792116104
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 816

 Acceptance ratio <level 1>        (%)  =  74.8312
 Acceptance ratio <levels 1-2>     (%)  =  32.5786
 Diffusion constant           (Bohr^2)  = 4.8934E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2795.838666593917
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2767.610828385396
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2711.659583620069
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2655.708338854740
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.772074802392
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.053883128372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.020900880010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.739092554030
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 817

 Acceptance ratio <level 1>        (%)  =  74.6415
 Acceptance ratio <levels 1-2>     (%)  =  32.5214
 Diffusion constant           (Bohr^2)  = 4.7659E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2799.531203723623
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2771.258468942058
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2885.214258515855
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2999.170048089653
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.816971375435
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.190869636505
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.702794142342
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.328895881271
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 818

 Acceptance ratio <level 1>        (%)  =  74.6131
 Acceptance ratio <levels 1-2>     (%)  =  32.4428
 Diffusion constant           (Bohr^2)  = 4.7028E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2803.373226303461
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2774.130383431374
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2711.221334122382
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2648.312284813392
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.787079465958
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.769442368220
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.423776271750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.441413369488
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 819

 Acceptance ratio <level 1>        (%)  =  74.5057
 Acceptance ratio <levels 1-2>     (%)  =  32.3089
 Diffusion constant           (Bohr^2)  = 4.7553E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2776.766140467874
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2748.781191682012
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2729.451068437103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2710.120945192194
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.529185379733
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.163849095859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.152871866517
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.518208150391
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 820

 Acceptance ratio <level 1>        (%)  =  74.6596
 Acceptance ratio <levels 1-2>     (%)  =  32.3103
 Diffusion constant           (Bohr^2)  = 4.5867E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2787.919997103844
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2759.487325381931
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2857.214197811957
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2954.941070241984
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.976908315784
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.984601844561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.841178482508
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.833484953731
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 821

 Acceptance ratio <level 1>        (%)  =  74.7493
 Acceptance ratio <levels 1-2>     (%)  =  32.5074
 Diffusion constant           (Bohr^2)  = 4.8349E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2788.682916587492
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2762.109465995542
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2691.723225992705
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2621.336985989867
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.117687185821
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.101452710151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.432301318021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.448535793691
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 822

 Acceptance ratio <level 1>        (%)  =  74.5336
 Acceptance ratio <levels 1-2>     (%)  =  32.3549
 Diffusion constant           (Bohr^2)  = 4.7958E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2801.644321754928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2774.214523860478
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2733.719834246529
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2693.225144632581
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.974034488320
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.556978686145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.580029387653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.997085189827
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2401


 =========================================================================
 In block : 823

 Acceptance ratio <level 1>        (%)  =  74.8019
 Acceptance ratio <levels 1-2>     (%)  =  32.4428
 Diffusion constant           (Bohr^2)  = 4.8147E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2781.786135790574
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2754.294273400202
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2745.747669474232
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2737.201065548260
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.036098984243
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.044685243429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.342991566015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.334405306828
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 824

 Acceptance ratio <level 1>        (%)  =  74.7214
 Acceptance ratio <levels 1-2>     (%)  =  32.4698
 Diffusion constant           (Bohr^2)  = 4.5938E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2748.130007332818
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2722.041887292033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2724.764579997086
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2727.487272702137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.632356634655
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.384446984415
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.525102798165
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.773012448405
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 825

 Acceptance ratio <level 1>        (%)  =  74.7540
 Acceptance ratio <levels 1-2>     (%)  =  32.4623
 Diffusion constant           (Bohr^2)  = 5.0128E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2736.212768190510
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2709.903098703189
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2790.714331572321
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2871.525564441454
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          69.853906081193
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.902195605300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.779072208941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.730782684834
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 826

 Acceptance ratio <level 1>        (%)  =  74.6215
 Acceptance ratio <levels 1-2>     (%)  =  32.4414
 Diffusion constant           (Bohr^2)  = 4.3992E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2739.685988675064
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2713.227861073569
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2723.225629110000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2733.223397146432
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.002364195365
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.256703068850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.293440281499
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.039101408014
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 827

 Acceptance ratio <level 1>        (%)  =  74.4452
 Acceptance ratio <levels 1-2>     (%)  =  32.2284
 Diffusion constant           (Bohr^2)  = 4.5790E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2743.566977069661
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2716.119111874523
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2642.763367779940
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2569.407623685356
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.992101789007
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.688182245790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.367777593387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.671697136604
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 828

 Acceptance ratio <level 1>        (%)  =  74.7154
 Acceptance ratio <levels 1-2>     (%)  =  32.4837
 Diffusion constant           (Bohr^2)  = 4.7676E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2732.224894595936
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2704.710809188560
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2662.026523193340
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2619.342237198118
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.058322001247
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.540859490048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.215020899527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.732483410726
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 829

 Acceptance ratio <level 1>        (%)  =  74.5066
 Acceptance ratio <levels 1-2>     (%)  =  32.2568
 Diffusion constant           (Bohr^2)  = 4.8429E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2747.782726150011
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2720.070078314583
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2595.193249008396
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2470.316419702210
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.256884429297
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.615922911624
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.881169528275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.522131045948
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 830

 Acceptance ratio <level 1>        (%)  =  74.7108
 Acceptance ratio <levels 1-2>     (%)  =  32.3075
 Diffusion constant           (Bohr^2)  = 4.8292E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2741.536154536763
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2713.862111592489
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2663.145926060069
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2612.429740527647
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.218279538145
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.993325158064
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.827510225663
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.052464605744
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 831

 Acceptance ratio <level 1>        (%)  =  74.6619
 Acceptance ratio <levels 1-2>     (%)  =  32.4354
 Diffusion constant           (Bohr^2)  = 5.1812E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2743.344321998296
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2716.079362285159
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2628.980287346682
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2541.881212408205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          70.809196307007
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.391470948114
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.289207122529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.706932481422
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 832

 Acceptance ratio <level 1>        (%)  =  74.6619
 Acceptance ratio <levels 1-2>     (%)  =  32.4149
 Diffusion constant           (Bohr^2)  = 4.6475E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2761.968887860122
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2732.937290706547
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2636.428063234410
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2539.918835762275
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.575833747446
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.287513160019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.798194418908
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.086515006335
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2499


 =========================================================================
 In block : 833

 Acceptance ratio <level 1>        (%)  =  74.5536
 Acceptance ratio <levels 1-2>     (%)  =  32.2991
 Diffusion constant           (Bohr^2)  = 4.8017E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2777.905602720582
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2749.026526281715
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2711.151669760611
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2673.276813239507
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.423313032738
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.901900974675
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.900798395676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.422210453739
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 834

 Acceptance ratio <level 1>        (%)  =  74.8261
 Acceptance ratio <levels 1-2>     (%)  =  32.4279
 Diffusion constant           (Bohr^2)  = 4.9528E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2786.096164444312
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2756.449252862642
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2700.786846273559
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2645.124439684477
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.191148175542
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.354200850069
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.887574289947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.724521615419
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 835

 Acceptance ratio <level 1>        (%)  =  74.7661
 Acceptance ratio <levels 1-2>     (%)  =  32.3526
 Diffusion constant           (Bohr^2)  = 5.1624E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2780.369687532807
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2750.909351017166
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2684.842522721259
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2618.775694425352
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.004573109512
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.211787258597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.647937249435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.440723100349
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 836

 Acceptance ratio <level 1>        (%)  =  74.7996
 Acceptance ratio <levels 1-2>     (%)  =  32.4800
 Diffusion constant           (Bohr^2)  = 4.6514E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2784.685239158889
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2754.657182537471
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2697.643285608951
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2640.629388680431
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.572293215289
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.724642185065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.081212765086
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.928863795309
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 837

 Acceptance ratio <level 1>        (%)  =  74.8247
 Acceptance ratio <levels 1-2>     (%)  =  32.5567
 Diffusion constant           (Bohr^2)  = 4.5341E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2789.906613068671
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2760.801332215496
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2864.354056736706
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2967.906781257918
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.649517447047
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.403014083671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.185980705371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.432484068747
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 838

 Acceptance ratio <level 1>        (%)  =  74.7949
 Acceptance ratio <levels 1-2>     (%)  =  32.4591
 Diffusion constant           (Bohr^2)  = 4.5554E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2788.490028762532
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2759.411358716615
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2687.912832907160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2616.414307097705
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.622906639788
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.206936409229
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.936529842963
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.352500073521
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 839

 Acceptance ratio <level 1>        (%)  =  74.7084
 Acceptance ratio <levels 1-2>     (%)  =  32.3772
 Diffusion constant           (Bohr^2)  = 4.4969E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2789.590045060108
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2760.742588826110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2653.832529710148
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2546.922470594187
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.391692827869
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.406605192345
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.390998758486
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.376086394010
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 840

 Acceptance ratio <level 1>        (%)  =  74.7373
 Acceptance ratio <levels 1-2>     (%)  =  32.2735
 Diffusion constant           (Bohr^2)  = 4.6353E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2784.482012759502
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2755.458166865742
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2707.815793866931
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2660.173420868123
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.568082487632
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.427792826010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.842699782573
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.982989444195
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 841

 Acceptance ratio <level 1>        (%)  =  74.7963
 Acceptance ratio <levels 1-2>     (%)  =  32.2935
 Diffusion constant           (Bohr^2)  = 4.8469E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2800.218134478645
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2771.262952384272
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2677.619192490435
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2583.975432596598
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.499418688243
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.442425062194
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.507213953228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.564207579277
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 842

 Acceptance ratio <level 1>        (%)  =  74.6350
 Acceptance ratio <levels 1-2>     (%)  =  32.2921
 Diffusion constant           (Bohr^2)  = 4.5669E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2810.811089110819
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2781.916917611423
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2609.678515409848
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2437.440113208272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.438408093266
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.829050280310
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.067262676057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.676620489012
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 843

 Acceptance ratio <level 1>        (%)  =  74.8354
 Acceptance ratio <levels 1-2>     (%)  =  32.3633
 Diffusion constant           (Bohr^2)  = 4.4975E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2794.979462609384
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2766.381720578881
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2706.056282008774
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2645.730843438667
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.141978624374
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.259938248131
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.295553779417
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.177594155660
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 844

 Acceptance ratio <level 1>        (%)  =  74.6005
 Acceptance ratio <levels 1-2>     (%)  =  32.0954
 Diffusion constant           (Bohr^2)  = 4.9888E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2829.062856630188
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2799.947171652182
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2700.474257124724
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2601.001342597267
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.659921571878
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.686872079438
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.756434536336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.729484028776
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 845

 Acceptance ratio <level 1>        (%)  =  74.6080
 Acceptance ratio <levels 1-2>     (%)  =  32.1903
 Diffusion constant           (Bohr^2)  = 5.0141E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2838.891980450124
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2809.258677282792
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2649.972291886442
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2490.685906490093
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.177539761203
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.957525395964
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.109742631488
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.329756996728
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 846

 Acceptance ratio <level 1>        (%)  =  74.7740
 Acceptance ratio <levels 1-2>     (%)  =  32.3968
 Diffusion constant           (Bohr^2)  = 4.5716E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2831.165536527724
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2801.525195263937
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2653.959059840163
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2506.392924416390
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.184577857659
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.706004017944
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.937718677449
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.416292517164
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 847

 Acceptance ratio <level 1>        (%)  =  74.7275
 Acceptance ratio <levels 1-2>     (%)  =  32.2568
 Diffusion constant           (Bohr^2)  = 4.8833E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2824.968572719834
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.359745718026
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2726.210245452407
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2656.060745186789
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.153063595679
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.522371775618
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.607570006652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.238261826713
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 848

 Acceptance ratio <level 1>        (%)  =  74.7912
 Acceptance ratio <levels 1-2>     (%)  =  32.5251
 Diffusion constant           (Bohr^2)  = 5.0505E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2822.549620547634
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2793.114300943191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2747.498418189416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2701.882535435642
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.979556198313
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.432364324180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.781298672633
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.328490546766
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 849

 Acceptance ratio <level 1>        (%)  =  74.7912
 Acceptance ratio <levels 1-2>     (%)  =  32.4377
 Diffusion constant           (Bohr^2)  = 4.5852E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2820.828330782928
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2792.396399818840
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2658.422275558632
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2524.448151298426
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.976167557959
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.028167010234
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.230234990921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.178235538646
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 850

 Acceptance ratio <level 1>        (%)  =  74.7173
 Acceptance ratio <levels 1-2>     (%)  =  32.2828
 Diffusion constant           (Bohr^2)  = 4.6481E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2821.158474826118
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2792.293312464813
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2617.749406035928
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2443.205499607043
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.409398955175
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.863057127768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.503837353224
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.050179180632
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 851

 Acceptance ratio <level 1>        (%)  =  74.5154
 Acceptance ratio <levels 1-2>     (%)  =  32.2968
 Diffusion constant           (Bohr^2)  = 4.5166E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2800.884925409500
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2772.585564835774
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2823.666853805220
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2874.748142774667
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.843597167598
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.254502231473
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.464368481253
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.053463417378
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 852

 Acceptance ratio <level 1>        (%)  =  74.6489
 Acceptance ratio <levels 1-2>     (%)  =  32.3544
 Diffusion constant           (Bohr^2)  = 5.3386E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2788.474048888651
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2760.523360937254
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2655.309120788337
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2550.094880639420
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.494924545269
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.162116245688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.778340277049
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.111148576629
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2501


 =========================================================================
 In block : 853

 Acceptance ratio <level 1>        (%)  =  74.5950
 Acceptance ratio <levels 1-2>     (%)  =  32.3600
 Diffusion constant           (Bohr^2)  = 5.1465E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2791.126714478147
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2761.936865308328
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2683.997262115955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2606.057658923580
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.734085763690
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.095437155692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.017703729704
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.656352337702
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 854

 Acceptance ratio <level 1>        (%)  =  74.4801
 Acceptance ratio <levels 1-2>     (%)  =  32.1549
 Diffusion constant           (Bohr^2)  = 4.7432E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2775.862732580400
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2747.511317042407
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2629.255245748695
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2510.999174454984
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.895652131864
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.588268168008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.249283498592
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.556667462448
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 855

 Acceptance ratio <level 1>        (%)  =  74.4829
 Acceptance ratio <levels 1-2>     (%)  =  32.1949
 Diffusion constant           (Bohr^2)  = 4.7989E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2792.142364356803
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2763.429949409875
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2706.463142727416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2649.496336044956
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.256651540798
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.116619467601
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.035486615869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.175518689066
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 856

 Acceptance ratio <level 1>        (%)  =  74.6084
 Acceptance ratio <levels 1-2>     (%)  =  32.3135
 Diffusion constant           (Bohr^2)  = 5.1842E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2798.481597938829
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2770.422370635337
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2811.128720556715
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2851.835070478091
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          71.603463897363
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.494552030283
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.596093362686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.705005229766
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 857

 Acceptance ratio <level 1>        (%)  =  74.6852
 Acceptance ratio <levels 1-2>     (%)  =  32.3275
 Diffusion constant           (Bohr^2)  = 4.3993E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2782.965809676926
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2753.618940644077
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2695.919456445183
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2638.219972246289
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.891105626720
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.309743096913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.597626101763
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.178988631569
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 858

 Acceptance ratio <level 1>        (%)  =  74.4992
 Acceptance ratio <levels 1-2>     (%)  =  32.1852
 Diffusion constant           (Bohr^2)  = 4.6490E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2780.712333317500
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2750.817115198121
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2806.736625572977
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2862.656135947832
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.439454713250
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.825524593869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.806096990460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.420027109842
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 859

 Acceptance ratio <level 1>        (%)  =  74.6675
 Acceptance ratio <levels 1-2>     (%)  =  32.1810
 Diffusion constant           (Bohr^2)  = 4.9617E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2775.825482494583
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2744.837318277672
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2742.787315289797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2740.737312301924
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.532400810781
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.088865272757
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.549320755509
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.992856293533
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 860

 Acceptance ratio <level 1>        (%)  =  74.7112
 Acceptance ratio <levels 1-2>     (%)  =  32.3703
 Diffusion constant           (Bohr^2)  = 5.3968E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2791.364096376365
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2760.832818131977
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2878.627955841203
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2996.423093550432
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.075514838258
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.031714007771
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.707534535507
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.751335365994
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 861

 Acceptance ratio <level 1>        (%)  =  74.7959
 Acceptance ratio <levels 1-2>     (%)  =  32.3786
 Diffusion constant           (Bohr^2)  = 4.9122E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2792.571883804194
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2762.354862331137
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2743.031684485546
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2723.708506639954
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.761258066928
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.512371053595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.965287836204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.214174849536
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 862

 Acceptance ratio <level 1>        (%)  =  74.8851
 Acceptance ratio <levels 1-2>     (%)  =  32.3093
 Diffusion constant           (Bohr^2)  = 5.2136E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2795.174681060599
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2765.856772615922
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2994.680677502864
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3223.504582389804
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.862145038547
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.830451018019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.058208685283
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.089902705811
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 863

 Acceptance ratio <level 1>        (%)  =  74.6577
 Acceptance ratio <levels 1-2>     (%)  =  32.4233
 Diffusion constant           (Bohr^2)  = 5.1404E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2783.295859552728
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2754.328573026205
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2982.699843259921
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3211.071113493636
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.511523120394
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.571767674962
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.025844999188
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.965600444620
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 864

 Acceptance ratio <level 1>        (%)  =  74.7201
 Acceptance ratio <levels 1-2>     (%)  =  32.3526
 Diffusion constant           (Bohr^2)  = 4.6587E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2793.818806774992
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2763.664350620832
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2856.953812474078
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2950.243274327325
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.698692748031
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.663036556675
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.127147060623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.162803251980
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 865

 Acceptance ratio <level 1>        (%)  =  74.9084
 Acceptance ratio <levels 1-2>     (%)  =  32.3479
 Diffusion constant           (Bohr^2)  = 4.7025E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2788.962026293707
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2760.037526371964
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2792.549124541025
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2825.060722710085
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.468736515614
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.589537791437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.248210318382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.127409042559
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 866

 Acceptance ratio <level 1>        (%)  =  74.7800
 Acceptance ratio <levels 1-2>     (%)  =  32.3075
 Diffusion constant           (Bohr^2)  = 4.8675E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2808.861262952515
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2779.672795132952
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2650.300267363187
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2520.927739593421
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.732704413434
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.481092575489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.617602971233
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.869214809178
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 867

 Acceptance ratio <level 1>        (%)  =  74.6563
 Acceptance ratio <levels 1-2>     (%)  =  32.2810
 Diffusion constant           (Bohr^2)  = 4.7440E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2822.755045245055
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2792.707052812393
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2655.415440079204
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2518.123827346014
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.592229026533
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.002550352072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.171024708977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.760703383439
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 868

 Acceptance ratio <level 1>        (%)  =  74.9112
 Acceptance ratio <levels 1-2>     (%)  =  32.2689
 Diffusion constant           (Bohr^2)  = 4.7201E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2802.204241616639
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2771.780960825811
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2770.088975039046
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2768.396989252280
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.967517384700
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.580338066710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.276751913588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.663931231578
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 869

 Acceptance ratio <level 1>        (%)  =  74.7294
 Acceptance ratio <levels 1-2>     (%)  =  32.2907
 Diffusion constant           (Bohr^2)  = 4.7895E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2789.341453477962
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2759.360667810752
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2658.072767210416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2556.784866610080
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.525022261080
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.596674458867
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.392861018037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.321208820249
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 870

 Acceptance ratio <level 1>        (%)  =  74.8410
 Acceptance ratio <levels 1-2>     (%)  =  32.3145
 Diffusion constant           (Bohr^2)  = 4.8553E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2807.129793773990
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2777.071226922898
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2751.389332172862
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2725.707437422825
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.602803444962
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.016414635107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.379367643627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.965756453482
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 871

 Acceptance ratio <level 1>        (%)  =  74.6898
 Acceptance ratio <levels 1-2>     (%)  =  32.2689
 Diffusion constant           (Bohr^2)  = 4.5318E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2811.476205826890
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2782.233058455911
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2911.445370326482
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3040.657682197052
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.787383964849
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.919128936494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.576700372212
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.444955400567
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 872

 Acceptance ratio <level 1>        (%)  =  74.5871
 Acceptance ratio <levels 1-2>     (%)  =  32.1205
 Diffusion constant           (Bohr^2)  = 4.4207E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2809.897070832428
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2780.225754943459
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2826.329800074880
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2872.433845206300
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.215552482838
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.823611762137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.871105185322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.263045906024
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 873

 Acceptance ratio <level 1>        (%)  =  74.8298
 Acceptance ratio <levels 1-2>     (%)  =  32.2661
 Diffusion constant           (Bohr^2)  = 4.8543E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2799.031231989692
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2770.062317358893
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2668.194504797315
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2566.326692235738
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.513151224669
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.399153382795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.692767240470
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.806765082344
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 874

 Acceptance ratio <level 1>        (%)  =  74.7340
 Acceptance ratio <levels 1-2>     (%)  =  32.2582
 Diffusion constant           (Bohr^2)  = 4.9473E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2793.034894096998
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2763.987795088699
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2659.043224932234
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2554.098654775770
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          72.591335602170
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.287237517184
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.667454420268
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.971552505254
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 875

 Acceptance ratio <level 1>        (%)  =  74.6624
 Acceptance ratio <levels 1-2>     (%)  =  32.1498
 Diffusion constant           (Bohr^2)  = 4.6598E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2806.228198554262
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2776.367069647159
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2706.186474160656
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2636.005878674153
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.405365500974
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.980949385291
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.176583384308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.600999499991
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 876

 Acceptance ratio <level 1>        (%)  =  74.8247
 Acceptance ratio <levels 1-2>     (%)  =  32.2586
 Diffusion constant           (Bohr^2)  = 4.4639E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2798.795202133944
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2769.196574797353
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2759.016614718842
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2748.836654640330
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.142863930462
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.495190318998
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.290923549214
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.938597160677
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 877

 Acceptance ratio <level 1>        (%)  =  74.6870
 Acceptance ratio <levels 1-2>     (%)  =  32.0880
 Diffusion constant           (Bohr^2)  = 4.6136E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2803.592516523608
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2773.945642384983
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2709.873568398114
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2645.801494411245
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.191110732495
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.497056875052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.976027698068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.670081555511
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 878

 Acceptance ratio <level 1>        (%)  =  74.8442
 Acceptance ratio <levels 1-2>     (%)  =  32.3391
 Diffusion constant           (Bohr^2)  = 4.4989E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2827.681850909781
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.382687394786
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2990.776100801185
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3185.169514207585
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.843400108867
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.290586480409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.401475141580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.954288770038
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 879

 Acceptance ratio <level 1>        (%)  =  74.8428
 Acceptance ratio <levels 1-2>     (%)  =  32.2410
 Diffusion constant           (Bohr^2)  = 4.7417E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2830.742617887989
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2799.885177637175
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2758.137417042430
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2716.389656447683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.401676844684
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.625228888453
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.231017135480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.007465091711
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 880

 Acceptance ratio <level 1>        (%)  =  74.6582
 Acceptance ratio <levels 1-2>     (%)  =  32.2080
 Diffusion constant           (Bohr^2)  = 4.7808E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2817.965394890647
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2787.697492330757
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2773.530407319129
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2759.363322307502
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.812139153761
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.938467946799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.816885411226
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.690556618187
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 881

 Acceptance ratio <level 1>        (%)  =  74.8196
 Acceptance ratio <levels 1-2>     (%)  =  32.2986
 Diffusion constant           (Bohr^2)  = 5.0339E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2807.047779721861
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2777.472083461007
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2698.559397389786
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2619.646711318566
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.119932854725
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.400324408138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.964297977378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.683906423965
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 882

 Acceptance ratio <level 1>        (%)  =  74.8093
 Acceptance ratio <levels 1-2>     (%)  =  32.2289
 Diffusion constant           (Bohr^2)  = 4.2151E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2806.923388126205
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2775.772488162104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2773.976274507947
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2772.180060853791
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.695136557972
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.179914864000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.820436859188
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.335658553161
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 883

 Acceptance ratio <level 1>        (%)  =  74.8447
 Acceptance ratio <levels 1-2>     (%)  =  32.2233
 Diffusion constant           (Bohr^2)  = 4.8648E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2812.861220721405
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2781.166258954651
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3234.874745342791
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3688.583231730935
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.239198360624
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.139583620574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.602637881123
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.702252621173
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 884

 Acceptance ratio <level 1>        (%)  =  74.9544
 Acceptance ratio <levels 1-2>     (%)  =  32.2094
 Diffusion constant           (Bohr^2)  = 4.8826E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2812.260894595722
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2780.551291694193
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2709.121423936830
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2637.691556179468
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.253839495400
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.902180358415
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.454723494959
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.806382631944
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 885

 Acceptance ratio <level 1>        (%)  =  74.7521
 Acceptance ratio <levels 1-2>     (%)  =  32.2187
 Diffusion constant           (Bohr^2)  = 4.6547E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2819.184931483295
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2788.719575935869
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2845.610696173117
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2902.501816410365
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.009592141296
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.163142798503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.401655698880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.248105041673
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 886

 Acceptance ratio <level 1>        (%)  =  74.5350
 Acceptance ratio <levels 1-2>     (%)  =  32.0461
 Diffusion constant           (Bohr^2)  = 4.4967E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2835.836558339582
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2804.609038363572
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3008.445029546860
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3212.281020730148
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.771756569880
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.124683723141
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.939315969805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.586388816544
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 887

 Acceptance ratio <level 1>        (%)  =  74.8744
 Acceptance ratio <levels 1-2>     (%)  =  32.3084
 Diffusion constant           (Bohr^2)  = 4.4857E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2836.899773271243
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2806.824301531439
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2788.323116292317
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2769.821931053195
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.619708333675
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.830853397049
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.042538338828
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.831393275454
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 888

 Acceptance ratio <level 1>        (%)  =  74.9140
 Acceptance ratio <levels 1-2>     (%)  =  32.2921
 Diffusion constant           (Bohr^2)  = 5.2275E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2833.891242552213
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2801.702760560450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2786.118479519941
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2770.534198479432
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.732718585634
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.252285238146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.767151462227
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.247584809715
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 889

 Acceptance ratio <level 1>        (%)  =  74.9316
 Acceptance ratio <levels 1-2>     (%)  =  32.2954
 Diffusion constant           (Bohr^2)  = 4.4322E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2842.050643155488
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2810.800273187230
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2699.959359538544
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2589.118445889857
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.794606562128
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.297649715597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.999226763026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.496183609557
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 890

 Acceptance ratio <level 1>        (%)  =  74.7698
 Acceptance ratio <levels 1-2>     (%)  =  32.3675
 Diffusion constant           (Bohr^2)  = 4.5076E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2831.149256643262
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2800.465905069848
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2734.751694534281
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2669.037483998714
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.227588167284
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.052166317161
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.581764466569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.757186316691
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 891

 Acceptance ratio <level 1>        (%)  =  74.8456
 Acceptance ratio <levels 1-2>     (%)  =  32.1959
 Diffusion constant           (Bohr^2)  = 5.1769E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2826.520017836886
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.373628706705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2751.633045786013
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2706.892462865322
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.690625724052
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.356552149461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.413375324180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.747448898771
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 892

 Acceptance ratio <level 1>        (%)  =  74.6931
 Acceptance ratio <levels 1-2>     (%)  =  32.1150
 Diffusion constant           (Bohr^2)  = 4.8912E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2825.088483938534
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2794.406145185618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2763.438758477232
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2732.471371768846
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.226575346788
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.064610975586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.544252715549
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.706217086751
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 893

 Acceptance ratio <level 1>        (%)  =  74.8949
 Acceptance ratio <levels 1-2>     (%)  =  32.3163
 Diffusion constant           (Bohr^2)  = 4.5469E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2824.189716042942
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2793.326646190722
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2717.737872732685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2642.149099274648
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.407306446091
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.382888427485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.572969702276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.597387720882
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 894

 Acceptance ratio <level 1>        (%)  =  74.8726
 Acceptance ratio <levels 1-2>     (%)  =  32.2121
 Diffusion constant           (Bohr^2)  = 4.6832E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2827.991256706504
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.569531797549
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2731.840788437366
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2667.112045077184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.965961502827
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.885442762361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.968615686148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.049134426614
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 895

 Acceptance ratio <level 1>        (%)  =  74.8312
 Acceptance ratio <levels 1-2>     (%)  =  32.3014
 Diffusion constant           (Bohr^2)  = 4.4130E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2829.799778571470
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2797.749739050073
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2897.517698065922
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2997.285657081771
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.594276115267
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.692325590781
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.110454888054
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.012405412540
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 896

 Acceptance ratio <level 1>        (%)  =  74.9614
 Acceptance ratio <levels 1-2>     (%)  =  32.1373
 Diffusion constant           (Bohr^2)  = 4.7960E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2826.176268242464
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2795.605554277845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2788.526563538797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2781.447572799751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.114950558490
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.092630457610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.283227488392
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.305547589273
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 897

 Acceptance ratio <level 1>        (%)  =  74.8410
 Acceptance ratio <levels 1-2>     (%)  =  32.0982
 Diffusion constant           (Bohr^2)  = 4.4560E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2834.113740695836
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2802.532428812588
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2727.804066839555
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2653.075704866522
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.125548477119
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.625915724299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.798539614519
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.298172367340
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 898

 Acceptance ratio <level 1>        (%)  =  74.9168
 Acceptance ratio <levels 1-2>     (%)  =  32.1856
 Diffusion constant           (Bohr^2)  = 5.1625E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2826.387987822910
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2795.292672258658
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2957.516986550912
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3119.741300843167
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.639552158122
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.880683501824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.285814790469
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.044683446767
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 899

 Acceptance ratio <level 1>        (%)  =  74.9516
 Acceptance ratio <levels 1-2>     (%)  =  32.1443
 Diffusion constant           (Bohr^2)  = 4.4828E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2828.511143879009
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2797.614646840495
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2804.690812278577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2811.766977716659
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.440733632384
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.723801006431
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.842440907655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.559373533608
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 900

 Acceptance ratio <level 1>        (%)  =  74.7461
 Acceptance ratio <levels 1-2>     (%)  =  32.0387
 Diffusion constant           (Bohr^2)  = 4.9128E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2813.348119471621
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2782.572696460456
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2856.057358895907
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2929.542021331359
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.319659605036
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.762832263922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.359965532315
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.916792873429
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 901

 Acceptance ratio <level 1>        (%)  =  74.8289
 Acceptance ratio <levels 1-2>     (%)  =  32.2294
 Diffusion constant           (Bohr^2)  = 4.7802E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2802.995728379137
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2773.432477546234
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2839.372626904167
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2905.312776262102
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.107487426774
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.482735162302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.942658965941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.567411230413
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 902

 Acceptance ratio <level 1>        (%)  =  74.6782
 Acceptance ratio <levels 1-2>     (%)  =  32.1619
 Diffusion constant           (Bohr^2)  = 4.5643E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2790.481354808517
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2759.596640690207
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2740.707334513783
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2721.818028337359
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.428950712181
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.480011764334
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.442277235966
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.391216183814
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 903

 Acceptance ratio <level 1>        (%)  =  74.9368
 Acceptance ratio <levels 1-2>     (%)  =  32.2684
 Diffusion constant           (Bohr^2)  = 4.9805E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2785.057998900854
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2753.487916297889
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2746.821764422941
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2740.155612547991
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.114319196835
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.236444567266
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.715426609134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.593301238703
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 904

 Acceptance ratio <level 1>        (%)  =  74.8600
 Acceptance ratio <levels 1-2>     (%)  =  32.3396
 Diffusion constant           (Bohr^2)  = 4.6032E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2787.734127940006
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2756.710280090077
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2659.565185707986
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2562.420091325895
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.568084443800
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.357061198626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.050667599243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.261690844417
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 905

 Acceptance ratio <level 1>        (%)  =  74.8442
 Acceptance ratio <levels 1-2>     (%)  =  32.3000
 Diffusion constant           (Bohr^2)  = 4.7284E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2789.598906976355
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2758.580203616310
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2737.358829026503
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2716.137454436695
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.562939953916
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.471580051841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.522596476561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.613956378636
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 906

 Acceptance ratio <level 1>        (%)  =  74.7796
 Acceptance ratio <levels 1-2>     (%)  =  32.0731
 Diffusion constant           (Bohr^2)  = 4.7148E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2811.305176533537
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2780.324696017462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2753.382028637232
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2726.439361257001
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.524717109945
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.714902607397
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.834873957916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.644688460464
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 907

 Acceptance ratio <level 1>        (%)  =  74.7870
 Acceptance ratio <levels 1-2>     (%)  =  32.1057
 Diffusion constant           (Bohr^2)  = 4.3636E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2825.079060964047
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2794.270946324488
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2844.845014317832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2895.419082311174
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.352351233429
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.617180299264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -48.000151012269
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.735321946434
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 908

 Acceptance ratio <level 1>        (%)  =  74.8070
 Acceptance ratio <levels 1-2>     (%)  =  32.0550
 Diffusion constant           (Bohr^2)  = 4.1180E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2820.205176214457
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2789.353811513776
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2852.933487137591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2916.513162761406
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.395601294552
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.239964223954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.239652103808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.395289174405
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 909

 Acceptance ratio <level 1>        (%)  =  74.8307
 Acceptance ratio <levels 1-2>     (%)  =  32.2405
 Diffusion constant           (Bohr^2)  = 4.2594E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2800.646188017205
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2770.325206766221
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2810.409702568929
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2850.494198371638
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.865217844856
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.632615424996
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.966758809494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.199361229355
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 910

 Acceptance ratio <level 1>        (%)  =  74.7089
 Acceptance ratio <levels 1-2>     (%)  =  32.1684
 Diffusion constant           (Bohr^2)  = 4.4606E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2808.270545322841
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2778.451850521185
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2675.768384559758
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2573.084918598330
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.362931395526
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.352340098552
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.112431814505
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.123023111480
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 911

 Acceptance ratio <level 1>        (%)  =  74.7168
 Acceptance ratio <levels 1-2>     (%)  =  32.1563
 Diffusion constant           (Bohr^2)  = 4.6328E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2802.704886956288
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2772.743074764854
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3001.501959151000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3230.260843537145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.506048785304
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.142206417984
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.253118189196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.616960556516
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 912

 Acceptance ratio <level 1>        (%)  =  74.6982
 Acceptance ratio <levels 1-2>     (%)  =  32.0861
 Diffusion constant           (Bohr^2)  = 5.0242E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2801.594320558311
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2771.026460862559
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2801.171542788495
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2831.316624714430
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.112096289623
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.308629044608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.548918714515
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.352385959531
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 913

 Acceptance ratio <level 1>        (%)  =  74.7149
 Acceptance ratio <levels 1-2>     (%)  =  32.1089
 Diffusion constant           (Bohr^2)  = 4.7569E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2817.675661441722
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2786.502114103257
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2939.143524037937
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3091.784933972615
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.717783932336
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.603779750130
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.471783641244
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.585787823449
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 914

 Acceptance ratio <level 1>        (%)  =  75.1102
 Acceptance ratio <levels 1-2>     (%)  =  32.4028
 Diffusion constant           (Bohr^2)  = 4.4936E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2839.692031730707
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2808.859138558602
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3039.975276996664
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3271.091415434725
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.377129765975
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.989056643650
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.836138922127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.224212044452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 915

 Acceptance ratio <level 1>        (%)  =  74.8228
 Acceptance ratio <levels 1-2>     (%)  =  32.2140
 Diffusion constant           (Bohr^2)  = 4.8401E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2847.780225462309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2815.977628105843
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2693.092541488532
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2570.207454871223
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.346833950338
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.202396717040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.016441353062
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.160878586360
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 916

 Acceptance ratio <level 1>        (%)  =  74.8596
 Acceptance ratio <levels 1-2>     (%)  =  32.2591
 Diffusion constant           (Bohr^2)  = 4.4245E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2848.640670450369
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2817.067752709662
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2903.042135546172
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2989.016518382681
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.117154334577
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.190093752023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.245217985498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.172278568051
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 917

 Acceptance ratio <level 1>        (%)  =  74.8019
 Acceptance ratio <levels 1-2>     (%)  =  32.2145
 Diffusion constant           (Bohr^2)  = 4.8065E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2841.974124060785
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2810.390914848675
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2651.714454077528
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2493.037993306382
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.127445805980
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.923057230301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.083585675829
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.287974251509
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 918

 Acceptance ratio <level 1>        (%)  =  74.9228
 Acceptance ratio <levels 1-2>     (%)  =  32.2847
 Diffusion constant           (Bohr^2)  = 4.7242E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2808.803568634161
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2777.191461647441
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2727.586459598119
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2677.981457548799
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.156343580591
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.768266820612
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.512398740297
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.900475500276
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 919

 Acceptance ratio <level 1>        (%)  =  74.8526
 Acceptance ratio <levels 1-2>     (%)  =  32.2382
 Diffusion constant           (Bohr^2)  = 4.7273E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2829.740858581720
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2799.527349012895
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2746.520288385409
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2693.513227757922
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.757746162695
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.907389658906
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.914692469586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.765048973376
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 920

 Acceptance ratio <level 1>        (%)  =  74.6298
 Acceptance ratio <levels 1-2>     (%)  =  32.0443
 Diffusion constant           (Bohr^2)  = 4.6144E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2822.267152972237
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2790.836969933504
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2703.795103761978
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2616.753237590452
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.974419632602
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.484436174090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.271602222029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.761585680541
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 921

 Acceptance ratio <level 1>        (%)  =  75.0246
 Acceptance ratio <levels 1-2>     (%)  =  32.2280
 Diffusion constant           (Bohr^2)  = 4.6055E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2829.917462802915
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2798.508619157494
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3016.675778171340
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3234.842937185186
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.953080239293
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.295173804139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.285645920339
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.943552355492
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 922

 Acceptance ratio <level 1>        (%)  =  74.8270
 Acceptance ratio <levels 1-2>     (%)  =  32.1870
 Diffusion constant           (Bohr^2)  = 4.3565E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2811.510276171398
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2780.147830286522
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2716.109349121475
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2652.070867956428
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.906682478747
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.081399976273
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.597244462103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.422526964577
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 923

 Acceptance ratio <level 1>        (%)  =  74.8605
 Acceptance ratio <levels 1-2>     (%)  =  32.1647
 Diffusion constant           (Bohr^2)  = 4.7263E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2811.123571361689
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2780.621002862990
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2793.741658184123
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2806.862313505255
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.046805092569
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.177310754409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.587186446554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.456680784714
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 924

 Acceptance ratio <level 1>        (%)  =  74.7182
 Acceptance ratio <levels 1-2>     (%)  =  32.0615
 Diffusion constant           (Bohr^2)  = 4.7062E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2821.962605357096
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2789.812005791780
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2948.418364799732
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3107.024723807684
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.694836159187
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.558932321603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.145577236384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.281481073969
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 925

 Acceptance ratio <level 1>        (%)  =  74.7707
 Acceptance ratio <levels 1-2>     (%)  =  32.1489
 Diffusion constant           (Bohr^2)  = 4.7278E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2818.050359082282
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2785.944772753982
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2747.036902222567
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2708.129031691152
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.649822922171
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.048057564369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.907143665665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.508909023466
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 926

 Acceptance ratio <level 1>        (%)  =  74.8410
 Acceptance ratio <levels 1-2>     (%)  =  32.2670
 Diffusion constant           (Bohr^2)  = 4.5192E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2819.139564952287
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2787.798354465445
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2660.849789547087
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2533.901224628727
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.885447080711
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.939091482385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.017228517153
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.963584115479
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 927

 Acceptance ratio <level 1>        (%)  =  74.9172
 Acceptance ratio <levels 1-2>     (%)  =  32.2689
 Diffusion constant           (Bohr^2)  = 4.7507E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2831.958909641060
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2799.206067487509
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2658.418746424285
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2517.631425361061
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.297078747422
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.013539188133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.720610517574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           8.004150076863
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 928

 Acceptance ratio <level 1>        (%)  =  74.7693
 Acceptance ratio <levels 1-2>     (%)  =  32.1201
 Diffusion constant           (Bohr^2)  = 4.5256E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2832.116433251112
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2800.053478211481
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2741.121830294686
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2682.190182377891
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.607191633503
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.699015599877
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.014661028861
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.922837062487
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 929

 Acceptance ratio <level 1>        (%)  =  74.8024
 Acceptance ratio <levels 1-2>     (%)  =  32.2345
 Diffusion constant           (Bohr^2)  = 4.8011E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2823.527831786796
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2793.401084408576
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2808.905136957447
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2824.409189506318
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          73.670983972091
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.388955528489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.134235832810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.416264276413
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 930

 Acceptance ratio <level 1>        (%)  =  74.7173
 Acceptance ratio <levels 1-2>     (%)  =  31.9461
 Diffusion constant           (Bohr^2)  = 4.5692E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2827.224221249302
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2795.961378927288
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2703.627945643376
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2611.294512359462
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.807078915884
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.679689364812
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.567199889348
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.694589440420
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 931

 Acceptance ratio <level 1>        (%)  =  74.8191
 Acceptance ratio <levels 1-2>     (%)  =  32.1112
 Diffusion constant           (Bohr^2)  = 4.4730E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2826.327079840352
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2795.387189067129
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2866.796391696855
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2938.205594326582
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.484127367094
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.798873591591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.658206534502
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.343460310005
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 932

 Acceptance ratio <level 1>        (%)  =  74.8065
 Acceptance ratio <levels 1-2>     (%)  =  32.1563
 Diffusion constant           (Bohr^2)  = 4.7990E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2850.915393379481
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2819.267360430863
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2807.971060756804
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2796.674761082743
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.192269542487
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.393262456769
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.175285684257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.974292769975
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 933

 Acceptance ratio <level 1>        (%)  =  74.9149
 Acceptance ratio <levels 1-2>     (%)  =  32.0773
 Diffusion constant           (Bohr^2)  = 4.7861E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2847.831086776716
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2815.870254727271
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2796.629526011300
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2777.388797295329
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.505068643315
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.021705878742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.876802147282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.360164911855
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 934

 Acceptance ratio <level 1>        (%)  =  74.9298
 Acceptance ratio <levels 1-2>     (%)  =  32.1629
 Diffusion constant           (Bohr^2)  = 4.5313E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2849.603668865413
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2817.814785244508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2825.957925947870
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2834.101066651231
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.333120214776
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.820264900914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.798278265925
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.311133579787
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 935

 Acceptance ratio <level 1>        (%)  =  74.9247
 Acceptance ratio <levels 1-2>     (%)  =  32.0768
 Diffusion constant           (Bohr^2)  = 4.6388E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2843.438773498819
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2811.632356966280
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2650.054069677863
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2488.475782389448
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.350653126411
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.688152284885
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.675572553703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.338073395229
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 936

 Acceptance ratio <level 1>        (%)  =  74.9851
 Acceptance ratio <levels 1-2>     (%)  =  32.2447
 Diffusion constant           (Bohr^2)  = 4.5898E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2852.388058777141
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2821.026809888577
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2767.741757306161
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2714.456704723745
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.905485482434
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.736368544487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.849824615284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.018941553232
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 937

 Acceptance ratio <level 1>        (%)  =  74.9228
 Acceptance ratio <levels 1-2>     (%)  =  32.0294
 Diffusion constant           (Bohr^2)  = 4.7865E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2835.183704360792
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2803.322640269353
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2729.016388900962
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2654.710137532571
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.405300685309
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.400487447927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.951494833458
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.956308070840
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 938

 Acceptance ratio <level 1>        (%)  =  74.7949
 Acceptance ratio <levels 1-2>     (%)  =  32.1387
 Diffusion constant           (Bohr^2)  = 4.9299E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2829.275852281006
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2798.319337399242
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2904.102986231483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3009.886635063721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.500751475634
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.191377516731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.038956201484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.348330160387
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 939

 Acceptance ratio <level 1>        (%)  =  74.9121
 Acceptance ratio <levels 1-2>     (%)  =  32.1224
 Diffusion constant           (Bohr^2)  = 4.4979E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2843.449445704299
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2811.947158372353
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2840.968898958870
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2869.990639545389
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.046523925818
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.196186955900
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.418698456207
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.269035426125
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 940

 Acceptance ratio <level 1>        (%)  =  74.9349
 Acceptance ratio <levels 1-2>     (%)  =  32.0559
 Diffusion constant           (Bohr^2)  = 5.1294E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2846.753848200096
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2816.147451987782
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2671.672431938103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2527.197411888424
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.150632806184
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.015225391036
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.800118961852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.935526377001
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 941

 Acceptance ratio <level 1>        (%)  =  74.7526
 Acceptance ratio <levels 1-2>     (%)  =  32.0926
 Diffusion constant           (Bohr^2)  = 4.6195E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2833.062852702613
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2800.227979758008
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2852.178115088750
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2904.128250419491
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.379109538475
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.109132526359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.154484945340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.424461957457
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 942

 Acceptance ratio <level 1>        (%)  =  74.7354
 Acceptance ratio <levels 1-2>     (%)  =  32.1136
 Diffusion constant           (Bohr^2)  = 4.8658E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2827.541530099578
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.529148608985
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2781.887100636584
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2767.245052664183
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.556618084464
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.135186079877
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.144192896644
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.565624901230
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 943

 Acceptance ratio <level 1>        (%)  =  74.7870
 Acceptance ratio <levels 1-2>     (%)  =  32.1396
 Diffusion constant           (Bohr^2)  = 4.5066E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2841.381826256127
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2809.582173587667
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3270.945874045015
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3732.309574502364
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.343889262331
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.495894930700
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.589650134947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.437644466578
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 944

 Acceptance ratio <level 1>        (%)  =  74.9037
 Acceptance ratio <levels 1-2>     (%)  =  32.0847
 Diffusion constant           (Bohr^2)  = 4.4539E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2824.609838000954
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2792.757168716094
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2878.898540982689
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2965.039913249284
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.396905878731
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.394051017073
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.410109344029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.412964205687
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 945

 Acceptance ratio <level 1>        (%)  =  75.0228
 Acceptance ratio <levels 1-2>     (%)  =  32.2554
 Diffusion constant           (Bohr^2)  = 4.9311E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2828.037617805203
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2797.527514782342
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2939.901215448485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3082.274916114629
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.054339616732
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.741908491038
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.447822793595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.760253919288
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 946

 Acceptance ratio <level 1>        (%)  =  74.9805
 Acceptance ratio <levels 1-2>     (%)  =  32.1350
 Diffusion constant           (Bohr^2)  = 4.6573E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2843.128466322964
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2810.627331095775
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2733.783637485262
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2656.939943874748
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.045371821060
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.767833208623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.238578783169
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.516117395606
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 947

 Acceptance ratio <level 1>        (%)  =  74.9465
 Acceptance ratio <levels 1-2>     (%)  =  32.0964
 Diffusion constant           (Bohr^2)  = 4.4825E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2828.527803312123
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2797.273579786093
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2818.471790848502
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2839.670001910911
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.798460119901
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.633536713485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.464181368213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.629104774629
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 948

 Acceptance ratio <level 1>        (%)  =  74.9019
 Acceptance ratio <levels 1-2>     (%)  =  32.1480
 Diffusion constant           (Bohr^2)  = 4.4007E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2833.089124382980
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2801.884888656107
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2848.139933809568
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2894.394978963030
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          74.748472320743
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.852287960446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.435040834151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.331225194448
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 949

 Acceptance ratio <level 1>        (%)  =  74.7935
 Acceptance ratio <levels 1-2>     (%)  =  32.0773
 Diffusion constant           (Bohr^2)  = 4.4264E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2838.184353668479
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2805.498872214757
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2715.229984339489
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2624.961096464219
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.229718047592
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.628904522665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.952159498271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.552973023198
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 950

 Acceptance ratio <level 1>        (%)  =  74.7563
 Acceptance ratio <levels 1-2>     (%)  =  31.9838
 Diffusion constant           (Bohr^2)  = 4.5867E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2852.473976841660
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2820.345133243764
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2742.615901153841
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2664.886669063920
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.673080191767
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.108728162777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.944249353335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.508601382325
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 951

 Acceptance ratio <level 1>        (%)  =  74.8335
 Acceptance ratio <levels 1-2>     (%)  =  32.1415
 Diffusion constant           (Bohr^2)  = 4.6268E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2837.251292314666
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2804.712751553427
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2716.025984129278
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2627.339216705129
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.082777355110
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.846712529586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.778949593912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.015014419436
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 952

 Acceptance ratio <level 1>        (%)  =  75.0172
 Acceptance ratio <levels 1-2>     (%)  =  32.2145
 Diffusion constant           (Bohr^2)  = 4.5957E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2848.006462765662
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2815.022229122273
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2838.886313013434
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2862.750396904596
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.528470237261
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.312703270354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.465797018255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.681563985162
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 953

 Acceptance ratio <level 1>        (%)  =  74.9126
 Acceptance ratio <levels 1-2>     (%)  =  32.0917
 Diffusion constant           (Bohr^2)  = 4.4931E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2842.055809524966
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2809.803092406642
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2796.197442749950
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2782.591793093258
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.796953712195
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.748059745910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.910301384340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.959195350625
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 954

 Acceptance ratio <level 1>        (%)  =  74.7452
 Acceptance ratio <levels 1-2>     (%)  =  32.0006
 Diffusion constant           (Bohr^2)  = 4.2540E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2850.104928414884
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2818.053319061624
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2800.252847046685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2782.452375031747
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.595845947131
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.816117277057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.363431868878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.143160538953
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 955

 Acceptance ratio <level 1>        (%)  =  74.8224
 Acceptance ratio <levels 1-2>     (%)  =  32.0401
 Diffusion constant           (Bohr^2)  = 4.6351E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2843.825815280814
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2812.249873098221
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2935.558781554924
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3058.867690011628
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.120178776464
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.757367320212
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.531583329992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.894394786244
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 956

 Acceptance ratio <level 1>        (%)  =  74.8675
 Acceptance ratio <levels 1-2>     (%)  =  32.1047
 Diffusion constant           (Bohr^2)  = 4.9841E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2850.790386331365
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2818.989863013864
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2916.896373915282
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3014.802884816698
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.344759911372
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.676198184429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.127798845455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.796360572398
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 957

 Acceptance ratio <level 1>        (%)  =  74.7270
 Acceptance ratio <levels 1-2>     (%)  =  32.0168
 Diffusion constant           (Bohr^2)  = 4.9447E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2864.741848710333
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2831.907350839926
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2752.901549670181
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2673.895748500437
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.378734464278
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.249508015001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.378842068926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.508068518203
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 958

 Acceptance ratio <level 1>        (%)  =  75.1363
 Acceptance ratio <levels 1-2>     (%)  =  32.2717
 Diffusion constant           (Bohr^2)  = 4.4943E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2848.460032406390
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2816.252886700077
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2850.041149028560
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2883.829411357043
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.751382300184
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.111417342401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.942235502253
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.582200460036
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 959

 Acceptance ratio <level 1>        (%)  =  74.8805
 Acceptance ratio <levels 1-2>     (%)  =  32.1703
 Diffusion constant           (Bohr^2)  = 4.9027E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2853.438651616918
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2820.847639828724
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2790.514382335401
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2760.181124842078
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.135248382065
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.457109960835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.821526696208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.499665117438
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 960

 Acceptance ratio <level 1>        (%)  =  75.0832
 Acceptance ratio <levels 1-2>     (%)  =  32.1642
 Diffusion constant           (Bohr^2)  = 4.5198E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2850.957206098151
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2819.401899285288
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2778.827059682471
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2738.252220079654
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.099543406734
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.358178295514
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.586412828335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.327777939555
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 961

 Acceptance ratio <level 1>        (%)  =  74.8837
 Acceptance ratio <levels 1-2>     (%)  =  32.1526
 Diffusion constant           (Bohr^2)  = 4.7695E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2875.631495646058
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2843.959403832443
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2747.565041623875
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2651.170679415306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.216328407485
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.418625198176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.134654946633
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.932358155942
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 962

 Acceptance ratio <level 1>        (%)  =  74.8982
 Acceptance ratio <levels 1-2>     (%)  =  32.0392
 Diffusion constant           (Bohr^2)  = 4.6617E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2868.890513216912
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2837.267866838705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2932.369563323273
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3027.471259807843
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.166882972079
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.135316470100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.556556532059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.588123034038
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 963

 Acceptance ratio <level 1>        (%)  =  74.8740
 Acceptance ratio <levels 1-2>     (%)  =  32.0671
 Diffusion constant           (Bohr^2)  = 4.6554E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2871.073022065408
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2838.493585281035
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2792.344958635521
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2746.196331990008
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.123673378243
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.516038267136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.998789819602
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.606424930709
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 964

 Acceptance ratio <level 1>        (%)  =  74.8228
 Acceptance ratio <levels 1-2>     (%)  =  32.0066
 Diffusion constant           (Bohr^2)  = 5.2502E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2895.295312698007
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2862.220355485845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2733.448994668775
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2604.677633851706
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.619193806033
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.907518774437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.740668064642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.452343096238
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 965

 Acceptance ratio <level 1>        (%)  =  74.8465
 Acceptance ratio <levels 1-2>     (%)  =  31.9471
 Diffusion constant           (Bohr^2)  = 4.4760E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2896.885655097353
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2863.529407881790
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2803.153969723156
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2742.778531564523
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.900483809436
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.621419130142
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.315336851948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.594401531241
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 966

 Acceptance ratio <level 1>        (%)  =  74.8977
 Acceptance ratio <levels 1-2>     (%)  =  32.0685
 Diffusion constant           (Bohr^2)  = 4.6615E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2878.801107031256
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2846.615964479261
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2708.539767319562
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2570.463570159861
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.729379145866
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.197606462991
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.309506727679
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.841279410553
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 967

 Acceptance ratio <level 1>        (%)  =  74.8749
 Acceptance ratio <levels 1-2>     (%)  =  31.9531
 Diffusion constant           (Bohr^2)  = 4.7058E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2880.147742784807
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2847.492858453078
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2800.524626148434
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2753.556393843789
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.199120925599
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.087684867349
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.211672120349
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.323108178599
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 968

 Acceptance ratio <level 1>        (%)  =  74.8879
 Acceptance ratio <levels 1-2>     (%)  =  31.9299
 Diffusion constant           (Bohr^2)  = 4.7513E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2874.957696257933
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2842.814535908006
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2759.539877668918
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2676.265219429830
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.687396943798
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.781063090782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.353069678323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.259403531339
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 969

 Acceptance ratio <level 1>        (%)  =  74.9089
 Acceptance ratio <levels 1-2>     (%)  =  31.9847
 Diffusion constant           (Bohr^2)  = 4.1037E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2879.433855228964
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2847.235652781986
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2773.576386894440
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2699.917121006893
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.742439040849
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.495337368180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.571838793162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.818940465832
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 970

 Acceptance ratio <level 1>        (%)  =  74.8470
 Acceptance ratio <levels 1-2>     (%)  =  32.0954
 Diffusion constant           (Bohr^2)  = 4.3250E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2879.353162136195
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2846.422129531010
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2803.027153625616
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2759.632177720221
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.475269199056
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.063960362295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.158659442301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.569968279062
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 971

 Acceptance ratio <level 1>        (%)  =  74.7480
 Acceptance ratio <levels 1-2>     (%)  =  32.0164
 Diffusion constant           (Bohr^2)  = 4.8322E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2872.744255099147
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2840.065737291859
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3120.563000049591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3401.060262807321
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.222754401157
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.743376308895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.978870303327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.458248395590
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 972

 Acceptance ratio <level 1>        (%)  =  74.9809
 Acceptance ratio <levels 1-2>     (%)  =  32.1140
 Diffusion constant           (Bohr^2)  = 4.4733E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2885.947036892497
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2852.876292238950
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2746.062922930214
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2639.249553621481
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.614981247418
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.022536932074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.642059574875
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.234503890219
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 973

 Acceptance ratio <level 1>        (%)  =  74.8070
 Acceptance ratio <levels 1-2>     (%)  =  32.0894
 Diffusion constant           (Bohr^2)  = 4.4212E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2882.611097172214
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2850.136486285488
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2798.642224053016
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2747.147961820545
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.018847480596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.128986515537
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.511940023180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.401800988239
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 974

 Acceptance ratio <level 1>        (%)  =  74.8628
 Acceptance ratio <levels 1-2>     (%)  =  31.9973
 Diffusion constant           (Bohr^2)  = 4.4573E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2882.010061399534
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2849.303926248442
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2743.079590776150
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2636.855255303859
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.250371744963
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.108778782261
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.642280636438
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.783873599140
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 975

 Acceptance ratio <level 1>        (%)  =  74.9944
 Acceptance ratio <levels 1-2>     (%)  =  32.0912
 Diffusion constant           (Bohr^2)  = 4.5233E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2890.027254939399
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2856.688846311120
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2752.520157202525
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2648.351468093931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.882645222149
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.878015024665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.581695748212
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.586325945696
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 976

 Acceptance ratio <level 1>        (%)  =  75.0298
 Acceptance ratio <levels 1-2>     (%)  =  32.1252
 Diffusion constant           (Bohr^2)  = 4.4185E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2897.756502200412
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2864.565154213869
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2794.102177625748
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2723.639201037627
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.735584580414
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         116.329144237567
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.953612905840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.360053248687
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 977

 Acceptance ratio <level 1>        (%)  =  75.2181
 Acceptance ratio <levels 1-2>     (%)  =  32.2387
 Diffusion constant           (Bohr^2)  = 4.7648E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2901.718338330162
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2866.961009282970
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2759.333073053419
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2651.705136823867
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          78.301565641062
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         116.741468075882
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.276771232213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.836868797393
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 978

 Acceptance ratio <level 1>        (%)  =  75.0237
 Acceptance ratio <levels 1-2>     (%)  =  32.0592
 Diffusion constant           (Bohr^2)  = 4.7126E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2890.614597635864
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2857.779712338252
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2970.956888394399
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3084.134064450549
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.379121891483
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         116.614558637231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.960388092546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.724951346798
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 979

 Acceptance ratio <level 1>        (%)  =  74.8707
 Acceptance ratio <levels 1-2>     (%)  =  31.9601
 Diffusion constant           (Bohr^2)  = 4.2796E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2887.692134273456
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2853.983810581728
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2789.359748828381
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2724.735687075032
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          77.252560285599
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.897034542539
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.410778526937
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.766304269997
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 980

 Acceptance ratio <level 1>        (%)  =  74.9619
 Acceptance ratio <levels 1-2>     (%)  =  32.0419
 Diffusion constant           (Bohr^2)  = 4.8226E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2872.322524428641
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2838.894438963370
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2755.757545136737
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2672.620651310104
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.972322059142
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.554718840360
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.829144627321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.246747846103
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 981

 Acceptance ratio <level 1>        (%)  =  74.9419
 Acceptance ratio <levels 1-2>     (%)  =  32.0066
 Diffusion constant           (Bohr^2)  = 4.7569E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2864.219916712125
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2831.662792754003
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2814.930417416281
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2798.198042078558
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.101360551993
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.374463147010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.188284726030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.915182131013
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 982

 Acceptance ratio <level 1>        (%)  =  75.0209
 Acceptance ratio <levels 1-2>     (%)  =  32.0778
 Diffusion constant           (Bohr^2)  = 4.4563E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2865.856665728074
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2832.662062365981
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2785.204351979160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2737.746641592338
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.738839955964
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.509487651876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.069048097620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.298400401709
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 983

 Acceptance ratio <level 1>        (%)  =  74.7786
 Acceptance ratio <levels 1-2>     (%)  =  32.0117
 Diffusion constant           (Bohr^2)  = 4.8575E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2875.943702097984
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2842.116336271759
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2767.970760688727
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2693.825185105693
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          77.371602420095
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.330405957237
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.293929142968
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.335125605827
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 984

 Acceptance ratio <level 1>        (%)  =  74.8061
 Acceptance ratio <levels 1-2>     (%)  =  32.0554
 Diffusion constant           (Bohr^2)  = 4.0229E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2851.452999529301
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2819.133604010632
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2894.729188756680
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2970.324773502727
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.863632112540
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.913975649735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.033929058314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.983585521119
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 985

 Acceptance ratio <level 1>        (%)  =  74.8145
 Acceptance ratio <levels 1-2>     (%)  =  31.9741
 Diffusion constant           (Bohr^2)  = 4.6874E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2843.568353115334
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2811.404328061663
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2854.519939440454
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2897.635550819243
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.708261647542
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.185915726018
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.129178323945
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.651524245469
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 986

 Acceptance ratio <level 1>        (%)  =  74.8400
 Acceptance ratio <levels 1-2>     (%)  =  31.8620
 Diffusion constant           (Bohr^2)  = 4.2942E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2857.371467978481
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2824.619760888111
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2959.445488672591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3094.271216457071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.295943684241
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         116.011762992825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.569530604948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.853711296364
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 987

 Acceptance ratio <level 1>        (%)  =  74.7303
 Acceptance ratio <levels 1-2>     (%)  =  31.8443
 Diffusion constant           (Bohr^2)  = 4.8463E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2852.893504359084
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2820.701976191943
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3087.674439552066
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3354.646902912189
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.735764761012
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.538819908194
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.912912018244
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.109856871061
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 988

 Acceptance ratio <level 1>        (%)  =  74.8619
 Acceptance ratio <levels 1-2>     (%)  =  32.0582
 Diffusion constant           (Bohr^2)  = 4.4876E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2850.269517799423
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2818.126914681104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2793.428610378458
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2768.730306075812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.686839712190
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.323051797834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.561828186368
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.925616100724
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 989

 Acceptance ratio <level 1>        (%)  =  74.8684
 Acceptance ratio <levels 1-2>     (%)  =  32.0029
 Diffusion constant           (Bohr^2)  = 4.5100E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2820.108831939537
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2787.085056478214
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2883.581682012691
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2980.078307547168
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.568012055194
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.878231719694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.616811734250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.306592069750
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 990

 Acceptance ratio <level 1>        (%)  =  74.8158
 Acceptance ratio <levels 1-2>     (%)  =  32.0443
 Diffusion constant           (Bohr^2)  = 4.4498E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2823.317849829300
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2790.012972745702
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2839.580467870558
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2889.147962995415
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.849113677469
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.170606043729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.349907024643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.028414658384
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 991

 Acceptance ratio <level 1>        (%)  =  75.0051
 Acceptance ratio <levels 1-2>     (%)  =  32.0024
 Diffusion constant           (Bohr^2)  = 4.6243E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2834.540260543944
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2801.538706967854
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3220.459045560075
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3639.379384152296
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.545790169961
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.155953503408
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.710371436767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.100208103320
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 992

 Acceptance ratio <level 1>        (%)  =  74.8749
 Acceptance ratio <levels 1-2>     (%)  =  32.0336
 Diffusion constant           (Bohr^2)  = 4.3987E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2845.068845662208
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2810.582739874931
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2905.885977531125
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3001.189215187319
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          78.030342381148
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.791931866023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.099377911441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.337788426566
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 993

 Acceptance ratio <level 1>        (%)  =  74.8879
 Acceptance ratio <levels 1-2>     (%)  =  32.0898
 Diffusion constant           (Bohr^2)  = 4.4121E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2831.554410706250
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2798.457220452480
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2883.795818948646
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2969.134417444811
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.641426847641
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.833514526375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.236047281000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.043959602265
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 994

 Acceptance ratio <level 1>        (%)  =  74.7740
 Acceptance ratio <levels 1-2>     (%)  =  31.8466
 Diffusion constant           (Bohr^2)  = 4.5223E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2824.609679294990
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2790.666643268852
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2782.149300851526
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2773.631958434201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          77.487272620008
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.994199573024
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.964992910963
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.458065957947
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 995

 Acceptance ratio <level 1>        (%)  =  74.8024
 Acceptance ratio <levels 1-2>     (%)  =  31.9936
 Diffusion constant           (Bohr^2)  = 4.3340E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2823.040323455048
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2790.857325231869
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2772.205260876921
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2753.553196521972
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.727234817049
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.559934689900
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.662363025545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.829663152694
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 996

 Acceptance ratio <level 1>        (%)  =  74.8568
 Acceptance ratio <levels 1-2>     (%)  =  32.1187
 Diffusion constant           (Bohr^2)  = 4.8161E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2812.532680373494
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2779.769519841813
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2757.574053095034
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2735.378586348257
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.307397125553
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.324004465518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.654698644204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.638091304239
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 997

 Acceptance ratio <level 1>        (%)  =  74.7363
 Acceptance ratio <levels 1-2>     (%)  =  31.8927
 Diffusion constant           (Bohr^2)  = 4.7414E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2829.444497617647
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.983882114650
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2695.478375489427
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2593.972868864204
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.004852096868
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.633196833088
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.771973353065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           7.143628616845
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 998

 Acceptance ratio <level 1>        (%)  =  74.7340
 Acceptance ratio <levels 1-2>     (%)  =  31.9587
 Diffusion constant           (Bohr^2)  = 4.6240E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2820.541370964552
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2788.410171724864
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2867.518353835253
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2946.626535945642
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.675435833559
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.939040231336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -46.245853239636
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.982248841859
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 999

 Acceptance ratio <level 1>        (%)  =  74.9581
 Acceptance ratio <levels 1-2>     (%)  =  32.1164
 Diffusion constant           (Bohr^2)  = 4.5385E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2828.347316921468
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.864611785265
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2909.364309807591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3021.864007829919
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          75.026941730074
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.277894703749
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -47.034576321809
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.783623348134
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 1000

 Acceptance ratio <level 1>        (%)  =  74.9526
 Acceptance ratio <levels 1-2>     (%)  =  32.0117
 Diffusion constant           (Bohr^2)  = 4.1533E-04
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2841.561531679898
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2808.217482374926
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2875.038689185688
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2941.859895996450
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          76.888285898843
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.852933902492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -45.757788235636
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.793140231987
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600

 =========================================================================

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 0.000000000000

 =========================================================================

 Reblocked VMC energy:     2300.389442556838 +/-        0.000000000000
 Reblocking not converged. Too few data points? Using unreblocked standard
 error.

 Reblock data for energy:
      mean:   2300.389442556838 +/-       0.000000000000
    stderr:      0.000000000000 +/-       0.000000000000
    errfac:      0.000000000000 +/-       0.000000000000
    N_corr:      0.000000000000 +/-       0.000000000000
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.569175E+01   3.510537E-01
            2   2.220113E+01   7.027645E-01
            4   3.142567E+01   1.408218E+00
            8   4.452411E+01   2.827284E+00
           16   6.307013E+01   5.675273E+00
           32   8.971265E+01   1.149810E+01
           64   1.278614E+02   2.345157E+01
          128   1.839377E+02   4.927263E+01
          256   2.660307E+02   1.087317E+02
   ------------------------------------------------------

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 2
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 128
 Number of configurations per node                     : 1
 Total number of configurations                        : 128

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             89
 Number of configurations       :              1
 -----------------------------------------------
 Electron positions             :       2.62 KiB
 Other energy buffers           :         8.00 B
 Local energies                 :       90.0 KiB
 NL2SOL work array (real)       :        197 KiB
 NL2SOL work array (int)        :          596 B
 -----------------------------------------------
 Total memory required          :        290 KiB
 -----------------------------------------------


 Sample calculated initial energies on master node
 -------------------------------------------------
 Config      Energy (au per prim cell; calc/read)
 1           10578.59544517683     10578.59544517681

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  1.18001902E-01    -1.24121810E-02     6.39624878E-03    -2.61160698E-04
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.27925777E+00     2.19540496E-01     3.20306185E-01
    -2.53611169E-01     3.67820195E-02     1.20050922E-02    -1.89791070E-03
    -1.32433808E-03     2.58626091E-04     2.53713174E-01    -5.65702498E-01
     3.64704471E-01    -2.39042975E-02    -2.00151379E-02    -1.24755812E-03
     8.88283040E-04     4.33157786E-05     4.08508286E+00     3.72474811E-02
    -2.32734019E-01     3.75329071E-01    -2.28936840E-01     4.13656563E-02
     1.20288636E-02    -5.38086714E-03     5.35037837E-04     7.07754632E-02
    -1.94848878E-01     2.79868295E-01    -1.44049079E-01     1.18802063E-02
     1.12589266E-02    -3.09965176E-03     2.19926033E-04 Jf  2.88778031E+00
     1.51394516E-01     5.54783486E-02     4.16598089E-02    -1.02210230E-01
    -3.84344100E-02     9.81119594E-02    -3.88215812E-04    -1.06761009E-02
    -1.07167579E-01    -2.45362546E-02    -8.12694392E-02    -2.23828677E-02
     2.87821916E-02    -2.48595706E-02     2.45118784E-04     5.58859554E-03
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

    Unreweighted variance of energy (a.u.)  :   2.531734E+06
 Unreweighted mean energy (a.u./unit cell)  :   2.841562E+03

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  7.71285162E-02    -4.21147405E-01    -9.69825843E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.83947174E+00    -1.57306473E-01     4.39278502E-01
     4.64796140E-02     5.26614059E-02    -5.97430298E-04    -8.92135169E-03
    -4.06843879E-03    -6.73168555E-04     1.96397165E-01    -5.39627526E-01
     3.62374455E-01    -2.58366117E-02    -2.09163592E-02    -1.60725661E-03
     7.55959984E-04    -2.91914983E-06     4.13952517E+00     2.54644009E-01
    -1.71361122E-01     3.93701702E-01    -2.24074592E-01     4.24235530E-02
     1.22159150E-02    -5.35273863E-03     5.38707900E-04     1.74797262E-02
    -2.02346588E-01     2.81721654E-01    -1.43242649E-01     1.21897865E-02
     1.13665695E-02    -3.06827606E-03     2.27709836E-04 Jf  2.88162697E+00
     1.43450367E-01     6.02587858E-02     3.11156748E-01    -9.96246683E-02
    -3.67906530E-02     9.62769612E-02     6.76897627E-03    -8.95146204E-03
    -1.08643118E-01    -2.52439481E-02    -8.62185000E-03    -2.17083571E-02
     2.84125842E-02    -2.40417203E-02     1.75104188E-04     1.92271655E-02
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.531734E+06 ->   2.394157E+06
 Unreweighted mean energy (a.u./unit cell)  :   2.841562E+03 ->   2.555727E+03


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 3
 NL2SOL iteration     : 2

 Current parameters:
 Ju  2.33247320E+00    -1.42439955E+01     5.08918433E+03    -2.76785732E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.94401899E+00    -1.87821103E+00    -1.46744532E+00
    -1.67644697E+01     1.40496508E+01    -2.02350420E+00    -1.16511036E+00
     3.56085667E-01    -2.22020652E-02    -9.10412840E+00    -1.25260745E+00
     2.27150354E+00    -2.90986067E+00     6.98924506E+00    -4.14547462E+00
     9.44885346E-01    -7.55597293E-02     4.20331001E+00    -1.65858137E+00
     5.29495389E+00    -1.98315350E+00    -7.54926708E-01     3.27609702E-01
     6.97308210E-02    -4.01338450E-02     4.26015419E-03     3.08036493E+00
    -4.17992606E+00     4.82836457E+00    -1.19998551E+00    -1.66107754E+00
     1.04826347E+00    -2.12416204E-01     1.36956661E-02 Jf  2.68922483E+00
    -3.97289839E-01    -5.48553954E-01    -5.03724989E-01    -2.11038772E-01
     2.76278061E-01     2.35037470E-01     4.55243982E-02    -3.48604786E-02
    -7.90724410E-01    -4.33420214E+00     3.41944573E+00    -1.09025420E+00
     1.52202788E+00    -7.52450358E-01     1.28486494E-02    -2.17811567E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.394157E+06 ->   1.904307E+18
 Unreweighted mean energy (a.u./unit cell)  :   2.555727E+03 ->  -3.224128E+09


 Writing parameters to correlation.out.2.

 Current parameters:
 Ju  2.43521112E+00    -1.48648853E+01     6.61671049E+03    -2.77060260E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.92199395E+00     2.01911740E+00    -2.66294139E+00
    -4.92329067E+00     2.88452449E+00    -1.57036063E-01    -1.33055603E-01
    -1.99086340E-02     9.49734664E-03    -6.97601722E+00    -2.58100130E+00
     6.37023754E+00    -4.51219337E-01    -2.35403235E-01    -3.28876878E-02
     5.59297242E-03     1.92974075E-03     4.20511122E+00    -9.70169374E-01
     4.30073306E+00    -1.73036124E+00    -2.26997295E-01     1.07518709E-01
     1.83561712E-02    -6.51647967E-03     3.84480978E-04     3.15556850E+00
    -3.74867813E+00     4.22290600E+00    -1.97222985E+00     6.13394501E-03
     1.05022575E-01     6.80665575E-03    -4.57789588E-03 Jf  2.73948271E+00
    -3.42102406E-01    -4.19855329E-01    -7.80719600E-01    -1.28401907E-01
    -1.08039485E-03    -5.67603745E-02     1.36971256E-01    -1.06249305E-01
    -8.24674762E-02    -1.12151704E+00     1.79870696E+00    -4.27391242E-01
     5.44464462E-01    -1.81396531E-02    -5.91049167E-02    -1.42520217E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Rejected step:
 Variance  :   1.904307E+18 ->   1.017716E+19
 Energy    :  -3.224128E+09 ->  -7.108297E+09

 Current parameters:
 Ju  2.69177494E+00    -1.67644348E+01     1.19170304E+03    -2.77060459E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.81081060E+00     7.19400901E-01    -8.52237817E-01
     6.13736896E-02     1.07606090E-01     1.15318922E-02    -6.15411443E-03
    -3.29726863E-03    -4.10634016E-04    -8.73329213E-01     8.66438167E-01
     1.00303221E+00     9.50348196E-02    -6.37876324E-03    -2.18114311E-03
    -4.07305426E-04    -5.27623292E-04     4.17362705E+00     5.63080515E-01
     4.66949471E-02     2.64245074E-01    -2.63709470E-01     3.72277714E-02
     1.22818947E-02    -5.07582258E-03     6.53476357E-04     2.21351301E+00
    -1.25531552E+00     1.66451862E-01    -1.57264711E-01     1.33011602E-02
     1.22317869E-02    -3.03108166E-03     1.23499206E-04 Jf  2.84538670E+00
    -7.52579543E-02     9.21968352E-02    -1.16247070E+00    -7.83672916E-02
    -2.57365366E-02     7.83617009E-02     2.44512472E-02     1.72457116E-02
    -6.64189937E-02     1.19252123E-03     1.82944438E-01     6.87623397E-02
     3.72771843E-02    -1.29408359E-01    -6.54041644E-03    -4.86474101E-02
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Rejected step:
 Variance  :   1.904307E+18 ->   4.212120E+16
 Energy    :  -3.224128E+09 ->  -4.220330E+08

 Current parameters:
 Ju  1.70721483E-02    -4.53336887E-01    -7.11421452E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.83216577E+00    -5.18632168E-01     5.13647303E-01
     7.76220552E-02     6.31446265E-02     2.39320959E-03    -8.07587844E-03
    -3.82573567E-03    -6.02460040E-04     9.95195640E-02    -4.58108245E-01
     3.93280111E-01    -1.72694941E-02    -1.89637119E-02    -1.21086180E-03
     8.25765031E-04     6.31960184E-06     4.13091996E+00     3.47675153E-01
    -1.37348962E-01     4.01688571E-01    -2.22166172E-01     4.28654487E-02
     1.23117042E-02    -5.33280148E-03     5.42811477E-04     2.16486330E-02
    -2.55730612E-01     2.70671115E-01    -1.44655513E-01     1.23107432E-02
     1.15235137E-02    -3.00393333E-03     2.47554038E-04 Jf  2.86803926E+00
     1.28732189E-01     6.46945938E-02     2.34280614E-01    -9.31303440E-02
    -3.52948670E-02     9.30766093E-02     5.32457623E-03    -1.62542840E-02
    -1.10765477E-01    -2.66543179E-02     4.25955296E-03    -1.89208621E-02
     2.79067167E-02    -2.27940037E-02    -1.63369364E-04     1.67040712E-02
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.904307E+18 ->   1.854504E+06
 Unreweighted mean energy (a.u./unit cell)  :  -3.224128E+09 ->   2.425810E+03


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 3

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.81728369E+00    -1.11697738E+00     5.50731039E-01
     1.09501728E-01     7.95054734E-02     7.13689589E-03    -6.72787215E-03
    -3.43525062E-03    -4.87231449E-04    -2.01425727E-01    -2.67228296E-01
     3.86814374E-01    -2.01038929E-02    -1.97617212E-02    -1.44405728E-03
     7.55240698E-04    -1.53895409E-05     4.09698130E+00     4.62445989E-01
    -1.39886939E-01     3.94637423E-01    -2.23667055E-01     4.27385414E-02
     1.23282657E-02    -5.32184494E-03     5.46434632E-04     2.29238274E-01
    -2.34241975E-01     2.93099312E-01    -1.36287031E-01     1.51179927E-02
     1.23772162E-02    -2.76974365E-03     3.06925199E-04 Jf  2.82794906E+00
     9.16675445E-02     7.94341425E-02    -2.13318604E-02    -7.56154594E-02
    -3.03391832E-02     8.41842420E-02     2.58708695E-03    -3.88881425E-02
    -1.10694672E-01    -2.65008392E-02    -1.74087920E-02    -2.21221358E-02
     2.79545782E-02    -2.36892075E-02    -3.43575324E-04     6.43032225E-03
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.854504E+06 ->   1.094227E+06
 Unreweighted mean energy (a.u./unit cell)  :   2.425810E+03 ->   1.836160E+03


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 8
 NL2SOL iteration     : 4

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.84441412E+00     1.03714566E-02    -5.30281866E+00
     2.93300672E+00     1.78549742E+00    -3.75563400E+00     2.56774292E+00
    -7.63299556E-01     8.17266095E-02     5.85671986E-01    -5.84834517E+00
     1.97073771E+01    -2.33076872E+01     1.21537286E+01    -2.84493720E+00
     2.23658586E-01     5.89608620E-03     4.09698623E+00     3.60501353E-02
     2.45694137E+00    -5.95632663E+00     6.21071182E+00    -3.93815627E+00
     1.49931693E+00    -2.97078534E-01     2.32474703E-02     1.52726249E-01
    -1.78123842E-01    -1.81062757E+00     4.72044603E+00    -4.21562667E+00
     1.76438537E+00    -3.51241967E-01     2.68188056E-02 Jf  2.54380625E+00
    -1.77380080E-01     8.71645575E-01     1.91428964E-01    -2.59613583E-02
    -3.47020380E-01    -4.87060625E-02     6.62791328E-02    -6.83974967E-02
    -2.61057128E-01     2.72788252E-02    -1.45421721E-01     7.08561894E-03
     1.88137415E-02    -1.24774240E-01     7.00470011E-03     1.01247058E-02
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.094227E+06 ->   3.910786E+05
 Unreweighted mean energy (a.u./unit cell)  :   1.836160E+03 ->   1.949003E+03


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 5

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.90374230E+00     4.31871748E-01    -2.28412410E+00
     3.96812071E+00    -5.68167526E+00     4.77226632E+00    -2.08291140E+00
     4.44943629E-01    -3.67173053E-02    -1.51202929E+00    -9.04986131E-01
    -8.55113946E-01     8.86579303E-01     1.62622500E+00    -1.51897705E+00
     4.32731166E-01    -4.08265800E-02     4.10557057E+00    -2.43946412E-01
     1.47009626E+00    -5.02877874E+00     6.74813327E+00    -4.34529501E+00
     1.46210182E+00    -2.47696968E-01     1.67090319E-02     3.91189463E-01
    -7.24823512E-01     1.20664117E+00    -1.42935723E+00     1.08720315E+00
    -4.64897057E-01     9.75363429E-02    -7.68826608E-03 Jf  2.70942609E+00
     1.18914153E-01     3.86007646E-01    -5.57074928E-01    -4.12590014E-02
    -1.51822433E-01    -8.64391216E-02     1.50896616E-02     2.07925665E-01
     2.59265717E+00     2.72455016E-02     4.02413192E+00    -1.26303298E+00
     5.64520548E-02     2.18532959E+00    -2.60357689E-01    -6.26238329E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.910786E+05 ->   2.021408E+06
 Unreweighted mean energy (a.u./unit cell)  :   1.949003E+03 ->  -3.053078E+02


 Writing parameters to correlation.out.2.

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.90482680E+00    -7.08063980E-01    -2.47199792E+00
     2.66406915E+00     1.51190886E+00    -4.07977489E+00     2.52481204E+00
    -6.52976224E-01     6.19257986E-02     5.30109758E-01    -1.98889077E+00
     1.06753659E+01    -1.48133807E+01     9.18691851E+00    -2.87197494E+00
     4.39936639E-01    -2.57890762E-02     4.09728957E+00    -5.57306008E-01
     9.23479585E-01    -3.55602378E+00     5.77537134E+00    -4.17466248E+00
     1.53355571E+00    -2.80588123E-01     2.03282518E-02     2.70110478E-01
     5.92612030E-01    -3.37939639E+00     5.42172845E+00    -4.08432123E+00
     1.59261531E+00    -3.13166940E-01     2.45831744E-02 Jf  2.68901985E+00
     1.45308918E-01     3.51845343E-01    -8.28766946E-01    -4.89851663E-02
    -1.69757119E-01    -1.33210033E-01     3.08185652E-02     1.69680948E-01
     6.87056029E-01     2.14433203E-01     4.82234400E-01    -3.04380254E-01
    -3.63682332E-02     7.33448966E-01    -7.12030059E-02    -1.54755956E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.021408E+06 ->   6.008171E+04
 Unreweighted mean energy (a.u./unit cell)  :  -3.053078E+02 ->   4.448927E+02


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 6

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.93842622E+00    -6.85011948E-01    -5.51983086E-01
     1.76893980E+00     2.05225565E+00    -4.40995158E+00     2.47893333E+00
    -5.76900361E-01     4.87418429E-02     8.96434907E-01    -3.52568889E-01
     4.48898900E+00    -9.59357576E+00     7.63386259E+00    -2.87714440E+00
     5.23255093E-01    -3.71095200E-02     4.10004079E+00    -3.89431712E-01
     3.46367722E+00    -7.63775883E+00     8.28228194E+00    -4.74000015E+00
     1.45245633E+00    -2.24865667E-01     1.38056837E-02     2.87363117E-01
     6.73739125E-01    -2.81954968E+00     3.80100125E+00    -2.53017357E+00
     9.04460410E-01    -1.67176041E-01     1.25298413E-02 Jf  2.67012627E+00
     1.26624368E-01     3.59234117E-02     2.61228867E-02    -5.43818076E-02
    -1.01770347E-01    -1.50797466E-01     3.90741314E-02     4.72801836E-02
     2.87524188E-03    -2.16845903E-01    -6.38862213E-01     1.59658308E-01
     2.58504256E-02    -3.25512421E-02     1.37483459E-02     9.20957624E-02
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.008171E+04 ->   1.159913E+04
 Unreweighted mean energy (a.u./unit cell)  :   4.448927E+02 ->  -1.717568E+02


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 12
 NL2SOL iteration     : 7

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.95591938E+00    -1.69794575E+00    -4.00136039E-01
     5.10318273E-02     3.00357438E+00    -4.33963996E+00     2.27871297E+00
    -5.17376874E-01     4.31354866E-02     8.74513822E-02    -3.81756041E-01
     3.42088890E+00    -8.00257079E+00     7.00442261E+00    -2.87781382E+00
     5.64766704E-01    -4.28295103E-02     4.10472042E+00    -1.79451064E+00
     2.35908193E+00    -4.97279091E+00     5.43503195E+00    -2.89265274E+00
     7.95780462E-01    -1.07762580E-01     5.57648850E-03     2.82778405E-02
     8.58242489E-01    -3.23331544E+00     4.48510547E+00    -3.03291322E+00
     1.07952618E+00    -1.95257603E-01     1.41618910E-02 Jf  2.74016304E+00
     5.31229552E-02    -6.02402645E-03     3.39589586E-01     1.98800112E-02
    -7.07727103E-02    -1.02361034E-01     2.79202660E-02    -5.31830787E-02
     8.50791073E-01     7.10147292E-01    -1.07333369E+00    -4.89788820E-01
     7.76284838E-02     1.26776344E+00    -1.99957483E-01     2.77654606E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.159913E+04 ->   9.805637E+04
 Unreweighted mean energy (a.u./unit cell)  :  -1.717568E+02 ->  -3.850379E+02


 Writing parameters to correlation.out.2.

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.97242288E+00    -1.65193849E+00    -3.75986887E-01
     2.17490217E-01     2.97808745E+00    -4.56310093E+00     2.46379322E+00
    -5.71088763E-01     4.84396356E-02     1.88804194E-01    -4.87311900E-01
     4.33312963E+00    -9.04716723E+00     7.38083259E+00    -2.88600189E+00
     5.45328605E-01    -4.01162278E-02     4.10009286E+00    -1.72813786E+00
     2.84312055E+00    -6.75804563E+00     7.96412481E+00    -4.67092048E+00
     1.44552345E+00    -2.26005102E-01     1.40549403E-02     4.94872519E-02
     7.29879100E-01    -2.79502063E+00     3.84631562E+00    -2.57839104E+00
     9.12836372E-01    -1.65060962E-01     1.20215746E-02 Jf  2.73020969E+00
     7.52768304E-02     5.26368178E-03     3.07108017E-01     1.71562882E-02
    -7.21636165E-02    -1.06291696E-01     2.63947864E-02    -5.01093146E-02
     4.46031534E-01     3.55868131E-01    -1.55851122E+00    -2.25438804E-01
     8.30809573E-02     7.54735095E-01    -1.20070010E-01     3.28421581E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Rejected step:
 Variance  :   9.805637E+04 ->   2.229577E+04
 Energy    :  -3.850379E+02 ->  -3.199181E+02

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.95279090E+00    -1.71837046E+00    -4.11950289E-01
     5.13155637E-01     2.62212404E+00    -4.43846985E+00     2.46529373E+00
    -5.77868446E-01     4.91765705E-02     2.53040489E-01    -5.28340003E-01
     4.78623922E+00    -9.61218200E+00     7.57690729E+00    -2.87496503E+00
     5.28784736E-01    -3.79430682E-02     4.10004702E+00    -1.72395864E+00
     2.91354432E+00    -6.95369776E+00     8.15617394E+00    -4.74003022E+00
     1.45177345E+00    -2.24921493E-01     1.38956989E-02     4.31596890E-02
     7.08234777E-01    -2.72733545E+00     3.76957400E+00    -2.54250498E+00
     9.08143600E-01    -1.66096659E-01     1.22520449E-02 Jf  2.72053838E+00
     9.61482764E-02     2.09460785E-02     2.62040142E-01     1.59202614E-02
    -7.70124315E-02    -1.12267822E-01     2.44492348E-02    -4.07552977E-02
     5.61418017E-04    -3.69077223E-02    -1.91877927E+00     8.62187572E-02
     6.61061082E-02     1.34766439E-01    -2.20520364E-02     3.57604291E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   9.805637E+04 ->   4.529191E+03
 Unreweighted mean energy (a.u./unit cell)  :  -3.850379E+02 ->  -2.971304E+02


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 15
 NL2SOL iteration     : 8

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.94440074E+00    -8.93381105E-01    -1.48514761E-01
     3.22284361E-01     2.77703848E+00    -4.47680724E+00     2.46115028E+00
    -5.76324966E-01     4.92504694E-02     4.77272002E-01    -4.78877994E-01
     4.47899714E+00    -9.41753192E+00     7.52536981E+00    -2.87701765E+00
     5.32928604E-01    -3.85329694E-02     4.10008020E+00    -9.45975321E-01
     2.74871740E+00    -6.86743410E+00     8.10121374E+00    -4.73659927E+00
     1.45224409E+00    -2.24737916E-01     1.38927775E-02     3.68800373E-02
     7.26088716E-01    -2.67218310E+00     3.74025100E+00    -2.54967226E+00
     9.12033092E-01    -1.65351129E-01     1.20052383E-02 Jf  2.79025663E+00
     5.39430682E-02    -2.55017065E-02     2.47965763E-01    -1.16033141E-02
    -6.52988151E-02    -1.03285155E-01     3.36661989E-02    -4.08800151E-02
     3.50493761E-01     5.48412703E-02     1.20007801E-01    -1.44481658E-01
     8.94110604E-02     4.71540270E-01    -6.67337493E-02    -6.20181701E-04
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Rejected step:
 Variance  :   4.529191E+03 ->   5.591862E+03
 Energy    :  -2.971304E+02 ->  -2.901291E+02

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  3.93601584E+00    -9.14890967E-01    -1.56500235E-01
     4.19061934E-01     2.67665280E+00    -4.44575202E+00     2.46287419E+00
    -5.77912001E-01     4.93366108E-02     5.21167541E-01    -4.76021024E-01
     4.61235343E+00    -9.57068292E+00     7.57357850E+00    -2.87450182E+00
     5.29430701E-01    -3.81007539E-02     4.10005239E+00    -9.14594067E-01
     2.74471317E+00    -6.90222189E+00     8.12437363E+00    -4.74081439E+00
     1.45227652E+00    -2.24776630E-01     1.39091295E-02     4.17371942E-02
     7.40751249E-01    -2.69904971E+00     3.74221352E+00    -2.54221831E+00
     9.10358551E-01    -1.65798470E-01     1.21187500E-02 Jf  2.78577096E+00
     6.40070004E-02    -6.79592200E-03     1.91967595E-01    -1.13754521E-02
    -6.92912775E-02    -1.03323538E-01     3.12257275E-02    -3.29127069E-02
     1.38850361E-01    -4.65705462E-02    -2.58075027E-01    -4.62783667E-03
     6.32653024E-02     2.10101680E-01    -2.68073782E-02     4.83924620E-02
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.529191E+03 ->   2.682762E+03
 Unreweighted mean energy (a.u./unit cell)  :  -2.971304E+02 ->  -2.803957E+02


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 17
 NL2SOL iteration     : 9

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  4.10794520E+00    -5.64520356E-01     4.70816912E-02
     2.97038863E-01     2.82842069E+00    -4.48588896E+00     2.45685382E+00
    -5.76429333E-01     4.95186995E-02     5.34062697E-01    -3.49291883E-01
     4.59856980E+00    -9.58048781E+00     7.54993843E+00    -2.86922386E+00
     5.32632768E-01    -3.89003438E-02     4.10007435E+00    -7.37046300E-01
     2.55889973E+00    -6.83856484E+00     8.09510842E+00    -4.73255391E+00
     1.45261765E+00    -2.25021046E-01     1.39034747E-02     4.77650658E-02
     7.66462736E-01    -2.74358667E+00     3.74219057E+00    -2.53608596E+00
     9.10264130E-01    -1.66335957E-01     1.21956640E-02 Jf  2.79884426E+00
     1.13545476E-01     4.07364185E-02     1.42797597E-01    -3.92899480E-04
    -5.34250165E-02    -7.69787284E-02    -6.70110140E-04     2.50306645E-04
    -1.34257894E-02     7.61416638E-02    -6.82780428E-01     2.83576178E-02
     7.39064086E-02     1.81599536E-01    -3.65253592E-02     1.39527335E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Rejected step:
 Variance  :   2.682762E+03 ->   3.042907E+03
 Energy    :  -2.803957E+02 ->  -4.052570E+02

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  4.04254153E+00    -6.44166738E-01     1.46100994E-02
     4.13765956E-01     2.70032303E+00    -4.45743790E+00     2.46087447E+00
    -5.77606503E-01     4.94569827E-02     4.84605591E-01    -3.75014100E-01
     4.55501609E+00    -9.57306976E+00     7.57247171E+00    -2.87281428E+00
     5.30001425E-01    -3.83226182E-02     4.10005596E+00    -8.36011108E-01
     2.63584951E+00    -6.88284731E+00     8.12092094E+00    -4.73934188E+00
     1.45238170E+00    -2.24817329E-01     1.39003260E-02     4.10551663E-02
     7.53296706E-01    -2.72254971E+00     3.74033647E+00    -2.54017432E+00
     9.10550515E-01    -1.65884401E-01     1.21197447E-02 Jf  2.78690422E+00
     9.40087999E-02     5.11397652E-03     2.71901404E-01     1.15109341E-03
    -6.09190570E-02    -9.57937674E-02     1.09032780E-02    -1.58290254E-02
     4.92995546E-02     1.03775395E-02    -5.13389027E-01     1.38312025E-02
     7.46310596E-02     1.83829402E-01    -3.26242272E-02     1.11094225E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.682762E+03 ->   2.172521E+03
 Unreweighted mean energy (a.u./unit cell)  :  -2.803957E+02 ->  -3.972326E+02


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 19
 NL2SOL iteration     : 10

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  4.12664390E+00    -2.21552847E-01     1.05782287E-01
     3.95587805E-01     2.75145071E+00    -4.45758054E+00     2.45768591E+00
    -5.78303863E-01     4.97271273E-02     3.78537680E-01    -4.25930231E-01
     4.56513891E+00    -9.55092254E+00     7.56779710E+00    -2.87472414E+00
     5.29805301E-01    -3.81531489E-02     4.10006645E+00    -2.66796561E-01
     2.31875730E+00    -6.76766134E+00     8.10331266E+00    -4.74025675E+00
     1.45233600E+00    -2.24807948E-01     1.39250165E-02    -8.55741626E-02
     8.55234651E-01    -2.79029063E+00     3.75444244E+00    -2.53607029E+00
     9.09979581E-01    -1.66204501E-01     1.21681132E-02 Jf  2.73416944E+00
     1.20783428E-01     2.05611591E-02     2.40345658E-01     2.29072046E-03
    -5.60088999E-02    -9.31124253E-02     7.46880320E-03    -1.77833461E-02
    -5.49599189E-02     5.79713686E-02    -5.89761305E-01     1.95453859E-02
     9.96036057E-02     1.87225126E-01    -4.24049072E-02     1.31810695E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Rejected step:
 Variance  :   2.172521E+03 ->   2.771905E+03
 Energy    :  -3.972326E+02 ->  -4.173787E+02

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  4.11167239E+00    -3.29140653E-01     1.00961807E-01
     4.24826526E-01     2.71037545E+00    -4.45792076E+00     2.46024850E+00
    -5.77705125E-01     4.95157171E-02     4.31707256E-01    -4.25114265E-01
     4.58765653E+00    -9.57520789E+00     7.56981598E+00    -2.87343185E+00
     5.30002434E-01    -3.82433639E-02     4.10005698E+00    -4.77606769E-01
     2.47845484E+00    -6.84667511E+00     8.11727491E+00    -4.74022384E+00
     1.45230057E+00    -2.24799584E-01     1.39145621E-02    -7.64908755E-02
     8.16745056E-01    -2.73984539E+00     3.74198598E+00    -2.53938821E+00
     9.10557124E-01    -1.65916953E-01     1.21197485E-02 Jf  2.76481326E+00
     1.01423727E-01     7.76635984E-03     2.28530042E-01     6.80107376E-03
    -5.93796586E-02    -9.59132636E-02     1.22468700E-02    -2.04020435E-02
     2.24112380E-02     2.33523364E-02    -5.21080206E-01    -4.18889977E-04
     7.82437438E-02     1.82190626E-01    -3.42389109E-02     1.14268915E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Rejected step:
 Variance  :   2.172521E+03 ->   2.222919E+03
 Energy    :  -3.972326E+02 ->  -4.265982E+02

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  4.09252631E+00    -5.31554670E-01     8.63681866E-02
     4.14701832E-01     2.70336392E+00    -4.45721925E+00     2.46081531E+00
    -5.77623447E-01     4.94618373E-02     5.21440648E-01    -3.98167632E-01
     4.55765431E+00    -9.57618856E+00     7.57133637E+00    -2.87297886E+00
     5.30042434E-01    -3.82776314E-02     4.10005615E+00    -6.67662452E-01
     2.57901669E+00    -6.87899258E+00     8.11977814E+00    -4.73952816E+00
     1.45237966E+00    -2.24807593E-01     1.39051570E-02    -5.86575256E-02
     7.97299466E-01    -2.72477819E+00     3.73969670E+00    -2.54025301E+00
     9.10535957E-01    -1.65883714E-01     1.21233708E-02 Jf  2.77709587E+00
     9.61886497E-02     5.84901564E-03     2.28304445E-01     1.00713218E-02
    -6.04829258E-02    -9.58859564E-02     1.33903498E-02    -2.19499602E-02
     4.25843947E-02     1.24667977E-02    -5.13771382E-01    -6.07916694E-03
     7.50867198E-02     1.85437187E-01    -3.29185808E-02     1.10674721E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   2.172521E+03 ->   2.013932E+03
 Unreweighted mean energy (a.u./unit cell)  :  -3.972326E+02 ->  -4.361625E+02


 Writing parameters to correlation.out.2.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 32
 Variance reduced to  : 0.20139323E+04

 Writing parameters to correlation.out.2.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 3
 =========================================================


 BEGIN VMC CALCULATION
 =====================

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          0
 2            0          1
 3            1          0
 4            0          1
 5            3          3
 6            3          3
 7            3          3
 8            3          3
 9            1          0
 10           0          1
 11           1          0
 12           0          1
 13           3          3
 14           3          3
 15           3          3
 16           3          3
 17           1          0
 18           0          1
 19           1          0
 20           0          1
 21           3          3
 22           3          3
 23           3          3
 24           3          3
 25           1          0
 26           0          1
 27           1          0
 28           0          1
 29           3          3
 30           3          3
 31           3          3
 32           3          3
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.2991E-02
 Done. [total CPU time: 10s]

 Kinetic energy check performed.
  Psi_S   - gradient: optimal, Laplacian: good.
  Jastrow - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

 =========================================================================
 In block : 1

 Acceptance ratio <level 1>        (%)  =  77.5605
 Acceptance ratio <levels 1-2>     (%)  =  43.9500
 Diffusion constant           (Bohr^2)  = 9.0583E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         925.033203863474
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1059.665852503001
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1194.298501142529
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          76.234339480252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -19.887526793510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 2

 Acceptance ratio <level 1>        (%)  =  77.6311
 Acceptance ratio <levels 1-2>     (%)  =  43.7686
 Diffusion constant           (Bohr^2)  = 8.4570E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         944.324177915876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1050.890753024119
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1157.457328132361
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          77.568629181536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -20.334725705767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 3

 Acceptance ratio <level 1>        (%)  =  77.5098
 Acceptance ratio <levels 1-2>     (%)  =  43.6672
 Diffusion constant           (Bohr^2)  = 8.1483E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         963.728272304700
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1081.088150273923
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1198.448028243148
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          78.624155268907
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -20.880874762447
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 4

 Acceptance ratio <level 1>        (%)  =  77.3930
 Acceptance ratio <levels 1-2>     (%)  =  43.5919
 Diffusion constant           (Bohr^2)  = 8.2220E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         988.389002608230
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1084.745715902365
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1181.102429196500
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.245250006801
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -20.492059567901
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 5

 Acceptance ratio <level 1>        (%)  =  77.2870
 Acceptance ratio <levels 1-2>     (%)  =  43.3733
 Diffusion constant           (Bohr^2)  = 8.0315E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         986.520262789296
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1125.991833321927
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1265.463403854557
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          79.365503385113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -20.063234900752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 6

 Acceptance ratio <level 1>        (%)  =  77.2866
 Acceptance ratio <levels 1-2>     (%)  =  43.3533
 Diffusion constant           (Bohr^2)  = 8.5267E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         996.485468634360
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1078.550408729103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1160.615348823846
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          80.710972548952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -19.970278924246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 7

 Acceptance ratio <level 1>        (%)  =  77.1642
 Acceptance ratio <levels 1-2>     (%)  =  43.1957
 Diffusion constant           (Bohr^2)  = 8.4252E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         990.949498328672
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1168.140223437937
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1345.330948547203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.955020553622
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -19.703381663583
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 8

 Acceptance ratio <level 1>        (%)  =  77.3270
 Acceptance ratio <levels 1-2>     (%)  =  43.2152
 Diffusion constant           (Bohr^2)  = 7.9144E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         966.865023326955
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1164.280612299515
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1361.696201272077
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.917258982697
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -19.183449445146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 9

 Acceptance ratio <level 1>        (%)  =  77.1029
 Acceptance ratio <levels 1-2>     (%)  =  43.0111
 Diffusion constant           (Bohr^2)  = 8.4525E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =         993.096333218527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1109.631394516056
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1226.166455813586
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          81.804798077048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -18.861896886140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 10

 Acceptance ratio <level 1>        (%)  =  77.1810
 Acceptance ratio <levels 1-2>     (%)  =  42.9329
 Diffusion constant           (Bohr^2)  = 8.1411E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1015.441645364346
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1204.920394839228
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1394.399144314109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          83.142818086799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -18.844078522525
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 11

 Acceptance ratio <level 1>        (%)  =  77.1522
 Acceptance ratio <levels 1-2>     (%)  =  42.8841
 Diffusion constant           (Bohr^2)  = 8.2603E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1049.409876145820
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1161.736180416057
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1274.062484686295
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          84.186301456842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -19.208070215236
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 12

 Acceptance ratio <level 1>        (%)  =  76.9880
 Acceptance ratio <levels 1-2>     (%)  =  42.5860
 Diffusion constant           (Bohr^2)  = 8.1931E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1046.723520352359
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1133.984216014109
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1221.244911675858
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.291207843818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -18.831926512542
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 13

 Acceptance ratio <level 1>        (%)  =  77.0861
 Acceptance ratio <levels 1-2>     (%)  =  42.7553
 Diffusion constant           (Bohr^2)  = 8.0063E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1039.154911478072
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1112.044869363646
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1184.934827249220
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.352900831065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -18.682726042797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 14

 Acceptance ratio <level 1>        (%)  =  77.0661
 Acceptance ratio <levels 1-2>     (%)  =  42.7134
 Diffusion constant           (Bohr^2)  = 7.8303E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1016.810788179796
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1130.577752145876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1244.344716111956
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          85.631791239830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -18.534619282179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 15

 Acceptance ratio <level 1>        (%)  =  76.8717
 Acceptance ratio <levels 1-2>     (%)  =  42.4298
 Diffusion constant           (Bohr^2)  = 7.4604E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1039.894944997613
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1101.382794302455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1162.870643607296
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.051424674164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -18.515477352019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 16

 Acceptance ratio <level 1>        (%)  =  76.8048
 Acceptance ratio <levels 1-2>     (%)  =  42.3772
 Diffusion constant           (Bohr^2)  = 8.3930E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1039.389781136193
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1172.081183109174
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1304.772585082155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.472019821961
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -18.216945628254
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 17

 Acceptance ratio <level 1>        (%)  =  76.8517
 Acceptance ratio <levels 1-2>     (%)  =  42.1177
 Diffusion constant           (Bohr^2)  = 7.9312E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1011.236305684019
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1139.509320053577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1267.782334423136
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          87.180682925004
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.650531994970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 18

 Acceptance ratio <level 1>        (%)  =  76.6206
 Acceptance ratio <levels 1-2>     (%)  =  42.1019
 Diffusion constant           (Bohr^2)  = 7.9059E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1025.798343158812
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1140.860696021475
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1255.923048884138
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.602624907789
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.721311141100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 19

 Acceptance ratio <level 1>        (%)  =  76.7973
 Acceptance ratio <levels 1-2>     (%)  =  41.9764
 Diffusion constant           (Bohr^2)  = 8.0692E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1075.158953297507
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1195.090667360495
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1315.022381423483
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          88.927050129260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.691675817148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 20

 Acceptance ratio <level 1>        (%)  =  76.5751
 Acceptance ratio <levels 1-2>     (%)  =  41.8890
 Diffusion constant           (Bohr^2)  = 7.9448E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1099.761667749925
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1194.649926966450
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1289.538186182976
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          90.683206879127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.746086746322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 21

 Acceptance ratio <level 1>        (%)  =  76.8513
 Acceptance ratio <levels 1-2>     (%)  =  41.9173
 Diffusion constant           (Bohr^2)  = 8.2865E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1095.179907941760
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1230.872203896166
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1366.564499850572
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.934381271057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.789624907302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 22

 Acceptance ratio <level 1>        (%)  =  76.6257
 Acceptance ratio <levels 1-2>     (%)  =  41.7783
 Diffusion constant           (Bohr^2)  = 6.9621E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1086.107754882405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1204.317916169041
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1322.528077455677
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          91.438476956139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.434974490012
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 23

 Acceptance ratio <level 1>        (%)  =  76.5639
 Acceptance ratio <levels 1-2>     (%)  =  41.6048
 Diffusion constant           (Bohr^2)  = 6.9645E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1097.650823157484
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1308.334877390431
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1519.018931623378
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          92.383811929894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.159814093103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 24

 Acceptance ratio <level 1>        (%)  =  76.5681
 Acceptance ratio <levels 1-2>     (%)  =  41.7104
 Diffusion constant           (Bohr^2)  = 7.6686E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1135.203728461495
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1182.801921376691
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1230.400114291887
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          93.691920338512
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -16.990205715713
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 25

 Acceptance ratio <level 1>        (%)  =  76.5871
 Acceptance ratio <levels 1-2>     (%)  =  41.4709
 Diffusion constant           (Bohr^2)  = 7.9105E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1107.971595224873
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1215.771822917344
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1323.572050609815
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          94.333057561413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.039266878128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 26

 Acceptance ratio <level 1>        (%)  =  76.3118
 Acceptance ratio <levels 1-2>     (%)  =  41.3863
 Diffusion constant           (Bohr^2)  = 7.3974E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1133.838623221795
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1188.793261575706
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1243.747899929617
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          95.608291313782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -17.436019420516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 27

 Acceptance ratio <level 1>        (%)  =  76.5653
 Acceptance ratio <levels 1-2>     (%)  =  41.2909
 Diffusion constant           (Bohr^2)  = 7.8600E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1160.256963308556
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1241.365428129278
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1322.473892950001
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.645407751671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -16.977325865276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 28

 Acceptance ratio <level 1>        (%)  =  76.2974
 Acceptance ratio <levels 1-2>     (%)  =  41.2640
 Diffusion constant           (Bohr^2)  = 7.7538E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1166.787476914418
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1240.765429564922
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1314.743382215426
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.706685332980
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -16.805443172421
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 29

 Acceptance ratio <level 1>        (%)  =  76.2300
 Acceptance ratio <levels 1-2>     (%)  =  41.0793
 Diffusion constant           (Bohr^2)  = 7.4043E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1174.256755229006
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1301.930545104803
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1429.604334980600
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          96.780994207730
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -16.749100153014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 30

 Acceptance ratio <level 1>        (%)  =  76.3174
 Acceptance ratio <levels 1-2>     (%)  =  40.9422
 Diffusion constant           (Bohr^2)  = 7.1047E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1165.809007612553
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1221.871872350279
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1277.934737088006
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.059948052570
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -16.140345390950
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 31

 Acceptance ratio <level 1>        (%)  =  76.1565
 Acceptance ratio <levels 1-2>     (%)  =  40.9445
 Diffusion constant           (Bohr^2)  = 6.8642E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1136.109933098405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1232.291505593686
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1328.473078088967
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          97.180594570267
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.997349353103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 32

 Acceptance ratio <level 1>        (%)  =  76.2026
 Acceptance ratio <levels 1-2>     (%)  =  40.8524
 Diffusion constant           (Bohr^2)  = 7.7115E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1146.887880629514
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1803.592078222940
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2460.296275816366
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          98.090574810005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.920093877693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 33

 Acceptance ratio <level 1>        (%)  =  76.2328
 Acceptance ratio <levels 1-2>     (%)  =  40.7743
 Diffusion constant           (Bohr^2)  = 7.6280E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1154.680000942470
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1254.978217231413
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1355.276433520355
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =          99.590805572215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.857516382287
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 34

 Acceptance ratio <level 1>        (%)  =  75.9826
 Acceptance ratio <levels 1-2>     (%)  =  40.7050
 Diffusion constant           (Bohr^2)  = 8.2752E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1179.674769231691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1285.652809167251
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1391.630849102812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.486416455701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.598955215894
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 35

 Acceptance ratio <level 1>        (%)  =  76.0342
 Acceptance ratio <levels 1-2>     (%)  =  40.6552
 Diffusion constant           (Bohr^2)  = 7.2180E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1176.682151662736
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1329.576025470457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1482.469899278178
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         100.785948604992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.873138863157
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 36

 Acceptance ratio <level 1>        (%)  =  76.0142
 Acceptance ratio <levels 1-2>     (%)  =  40.3823
 Diffusion constant           (Bohr^2)  = 7.7253E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1187.873173287349
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1295.321841289345
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1402.770509291341
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.099262893760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.396281342432
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 37

 Acceptance ratio <level 1>        (%)  =  76.1607
 Acceptance ratio <levels 1-2>     (%)  =  40.6585
 Diffusion constant           (Bohr^2)  = 7.4748E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1186.893854785944
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1225.416577127138
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1263.939299468333
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         101.965965840824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.536542488033
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 38

 Acceptance ratio <level 1>        (%)  =  75.9933
 Acceptance ratio <levels 1-2>     (%)  =  40.2939
 Diffusion constant           (Bohr^2)  = 6.8008E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1189.361266007938
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1316.881964701497
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1444.402663395055
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         102.400455564649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.744087982433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 39

 Acceptance ratio <level 1>        (%)  =  76.0835
 Acceptance ratio <levels 1-2>     (%)  =  40.3902
 Diffusion constant           (Bohr^2)  = 7.2705E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1172.962415521589
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1283.492513722130
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1394.022611922672
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.281259743958
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.376364083976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 40

 Acceptance ratio <level 1>        (%)  =  76.0254
 Acceptance ratio <levels 1-2>     (%)  =  40.3446
 Diffusion constant           (Bohr^2)  = 6.8964E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1221.809005262561
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1440.327918709484
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1658.846832156408
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         103.965883808277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.956168299784
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 41

 Acceptance ratio <level 1>        (%)  =  75.6431
 Acceptance ratio <levels 1-2>     (%)  =  40.0312
 Diffusion constant           (Bohr^2)  = 7.9386E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1226.974714970968
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1375.786243060243
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1524.597771149517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.079217918311
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.959411352926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 42

 Acceptance ratio <level 1>        (%)  =  75.7668
 Acceptance ratio <levels 1-2>     (%)  =  40.0544
 Diffusion constant           (Bohr^2)  = 7.4595E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1209.262729711231
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1290.994460929697
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1372.726192148163
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         105.520724644686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.982427285394
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 43

 Acceptance ratio <level 1>        (%)  =  75.5627
 Acceptance ratio <levels 1-2>     (%)  =  39.7442
 Diffusion constant           (Bohr^2)  = 7.5846E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1238.270355863024
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1352.255254098922
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1466.240152334821
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.138284902404
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -15.169927984853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 44

 Acceptance ratio <level 1>        (%)  =  75.7813
 Acceptance ratio <levels 1-2>     (%)  =  39.7903
 Diffusion constant           (Bohr^2)  = 7.5756E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1231.332005569371
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1330.594863068471
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1429.857720567571
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         106.521345806569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.878830689976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 45

 Acceptance ratio <level 1>        (%)  =  75.6473
 Acceptance ratio <levels 1-2>     (%)  =  39.7949
 Diffusion constant           (Bohr^2)  = 7.2304E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1221.013445539204
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1396.624677921362
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1572.235910303519
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.013507662243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.458036343468
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 46

 Acceptance ratio <level 1>        (%)  =  75.6092
 Acceptance ratio <levels 1-2>     (%)  =  39.5926
 Diffusion constant           (Bohr^2)  = 7.6510E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1240.513891570380
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1354.048680404505
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1467.583469238630
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.785105086717
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.375478661323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 47

 Acceptance ratio <level 1>        (%)  =  75.6701
 Acceptance ratio <levels 1-2>     (%)  =  39.6029
 Diffusion constant           (Bohr^2)  = 7.3943E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1243.020669257480
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1385.869798720908
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1528.718928184336
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.327649225116
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.180460757217
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 48

 Acceptance ratio <level 1>        (%)  =  75.5762
 Acceptance ratio <levels 1-2>     (%)  =  39.3959
 Diffusion constant           (Bohr^2)  = 7.3054E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1282.658583808824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1525.682892212675
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1768.707200616526
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         109.238576810380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.151456913378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 49

 Acceptance ratio <level 1>        (%)  =  75.5087
 Acceptance ratio <levels 1-2>     (%)  =  39.5387
 Diffusion constant           (Bohr^2)  = 7.3750E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1296.873416675917
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1419.579263173530
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1542.285109671142
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.839412617799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.510776789365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 50

 Acceptance ratio <level 1>        (%)  =  75.5841
 Acceptance ratio <levels 1-2>     (%)  =  39.3671
 Diffusion constant           (Bohr^2)  = 8.0850E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1291.365356664202
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1366.477949887485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1441.590543110769
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         111.536808942741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.305983220191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 51

 Acceptance ratio <level 1>        (%)  =  75.5027
 Acceptance ratio <levels 1-2>     (%)  =  39.5033
 Diffusion constant           (Bohr^2)  = 7.6857E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1234.068163901180
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1363.847812532056
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1493.627461162932
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.895750367380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -14.336797364755
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 52

 Acceptance ratio <level 1>        (%)  =  75.3469
 Acceptance ratio <levels 1-2>     (%)  =  39.2020
 Diffusion constant           (Bohr^2)  = 7.8721E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1242.460520702417
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1361.138454862004
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1479.816389021591
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.075586463841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.993896895363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 53

 Acceptance ratio <level 1>        (%)  =  75.3767
 Acceptance ratio <levels 1-2>     (%)  =  39.0527
 Diffusion constant           (Bohr^2)  = 7.9650E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1254.158220634535
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1398.119473050976
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1542.080725467417
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.879879036743
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.657440963561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 54

 Acceptance ratio <level 1>        (%)  =  75.3706
 Acceptance ratio <levels 1-2>     (%)  =  38.9690
 Diffusion constant           (Bohr^2)  = 7.6021E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1266.885863480397
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1676.765270342288
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2086.644677204177
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.455737319056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.527494045626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 55

 Acceptance ratio <level 1>        (%)  =  75.1674
 Acceptance ratio <levels 1-2>     (%)  =  38.8258
 Diffusion constant           (Bohr^2)  = 7.8732E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1276.518933340235
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1464.451150288748
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1652.383367237261
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         114.920852164805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.147460197008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 56

 Acceptance ratio <level 1>        (%)  =  75.0921
 Acceptance ratio <levels 1-2>     (%)  =  38.7644
 Diffusion constant           (Bohr^2)  = 7.8218E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1287.910255104454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1654.085239545122
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2020.260223985791
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.813100177364
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.402669010990
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 57

 Acceptance ratio <level 1>        (%)  =  75.2209
 Acceptance ratio <levels 1-2>     (%)  =  38.8286
 Diffusion constant           (Bohr^2)  = 7.5740E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1319.276042320760
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1425.961456278510
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1532.646870236260
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         116.594226998976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.455147548965
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 58

 Acceptance ratio <level 1>        (%)  =  75.2302
 Acceptance ratio <levels 1-2>     (%)  =  38.7691
 Diffusion constant           (Bohr^2)  = 7.4771E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1339.504722614278
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1441.109320460735
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1542.713918307190
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         116.718809941129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.437312468193
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 59

 Acceptance ratio <level 1>        (%)  =  75.2613
 Acceptance ratio <levels 1-2>     (%)  =  38.7728
 Diffusion constant           (Bohr^2)  = 8.1046E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1331.193018713381
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1470.638939965471
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1610.084861217561
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         117.506115095050
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.355694977201
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 60

 Acceptance ratio <level 1>        (%)  =  75.0595
 Acceptance ratio <levels 1-2>     (%)  =  38.6137
 Diffusion constant           (Bohr^2)  = 6.9587E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1329.276949377101
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1450.699585330991
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1572.122221284881
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         118.614283670192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -13.062955363299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 61

 Acceptance ratio <level 1>        (%)  =  75.0084
 Acceptance ratio <levels 1-2>     (%)  =  38.3068
 Diffusion constant           (Bohr^2)  = 7.3108E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1338.568430672059
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1445.533784294713
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1552.499137917368
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         119.442000413353
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.887670219846
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 62

 Acceptance ratio <level 1>        (%)  =  74.8726
 Acceptance ratio <levels 1-2>     (%)  =  38.1473
 Diffusion constant           (Bohr^2)  = 7.2561E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1308.059082757592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1459.272783569606
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1610.486484381619
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         119.201235497018
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.761675114741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 63

 Acceptance ratio <level 1>        (%)  =  74.9651
 Acceptance ratio <levels 1-2>     (%)  =  38.0855
 Diffusion constant           (Bohr^2)  = 7.6734E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1330.300657921703
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1476.884683927129
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1623.468709932555
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         120.906561289597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.879841159220
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 64

 Acceptance ratio <level 1>        (%)  =  74.8768
 Acceptance ratio <levels 1-2>     (%)  =  38.2357
 Diffusion constant           (Bohr^2)  = 7.1508E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1336.541242721549
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1435.176291112664
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1533.811339503780
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         121.380370507262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.805039172896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 65

 Acceptance ratio <level 1>        (%)  =  74.7866
 Acceptance ratio <levels 1-2>     (%)  =  38.1236
 Diffusion constant           (Bohr^2)  = 7.0004E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1382.285486418033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1550.603746126809
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1718.922005835586
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         122.482833333038
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.931267582761
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 66

 Acceptance ratio <level 1>        (%)  =  74.8456
 Acceptance ratio <levels 1-2>     (%)  =  37.8902
 Diffusion constant           (Bohr^2)  = 6.6845E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1397.927946962290
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1481.620693296617
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1565.313439630944
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         123.375607569398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.623356484363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 67

 Acceptance ratio <level 1>        (%)  =  74.7294
 Acceptance ratio <levels 1-2>     (%)  =  37.6855
 Diffusion constant           (Bohr^2)  = 6.9867E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1399.323087609090
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1534.731244652270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1670.139401695450
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         123.613376060459
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.316194652946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 68

 Acceptance ratio <level 1>        (%)  =  74.5931
 Acceptance ratio <levels 1-2>     (%)  =  37.7530
 Diffusion constant           (Bohr^2)  = 7.8498E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1388.649973064312
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1509.584849286386
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1630.519725508459
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         122.831624318841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.125141572770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 69

 Acceptance ratio <level 1>        (%)  =  74.7856
 Acceptance ratio <levels 1-2>     (%)  =  37.8316
 Diffusion constant           (Bohr^2)  = 6.9758E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1394.241324387669
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1752.239490615235
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2110.237656842800
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         124.509885592892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.926733251702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 70

 Acceptance ratio <level 1>        (%)  =  74.6415
 Acceptance ratio <levels 1-2>     (%)  =  37.7367
 Diffusion constant           (Bohr^2)  = 6.5189E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1391.746767296885
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1520.285606066578
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1648.824444836273
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         125.401836213836
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.675978139290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 71

 Acceptance ratio <level 1>        (%)  =  74.4936
 Acceptance ratio <levels 1-2>     (%)  =  37.5539
 Diffusion constant           (Bohr^2)  = 6.7628E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1415.113655272415
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1499.238912000902
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1583.364168729388
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         127.857802012741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.975624983669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 72

 Acceptance ratio <level 1>        (%)  =  74.6177
 Acceptance ratio <levels 1-2>     (%)  =  37.5284
 Diffusion constant           (Bohr^2)  = 7.2965E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1422.206099083693
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1635.013311377812
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1847.820523671932
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         128.045874478919
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.696876944418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 73

 Acceptance ratio <level 1>        (%)  =  74.5443
 Acceptance ratio <levels 1-2>     (%)  =  37.3833
 Diffusion constant           (Bohr^2)  = 7.3417E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1445.326536451510
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1577.976292080302
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1710.626047709095
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         128.115434294203
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.452694768444
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 74

 Acceptance ratio <level 1>        (%)  =  74.7238
 Acceptance ratio <levels 1-2>     (%)  =  37.4563
 Diffusion constant           (Bohr^2)  = 6.7643E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1439.223873997360
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2518.069118402463
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3596.914362807562
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         129.906469009209
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.665803051464
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 75

 Acceptance ratio <level 1>        (%)  =  74.6852
 Acceptance ratio <levels 1-2>     (%)  =  37.2972
 Diffusion constant           (Bohr^2)  = 7.1127E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1417.153013892142
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1550.165469661939
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1683.177925431736
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         130.594073782689
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.364784774110
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 76

 Acceptance ratio <level 1>        (%)  =  74.4573
 Acceptance ratio <levels 1-2>     (%)  =  37.1084
 Diffusion constant           (Bohr^2)  = 7.1443E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1451.325346186727
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1655.097474063601
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1858.869601940476
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         131.444162970537
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.445603079518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 77

 Acceptance ratio <level 1>        (%)  =  74.3452
 Acceptance ratio <levels 1-2>     (%)  =  36.9141
 Diffusion constant           (Bohr^2)  = 7.1291E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1440.680795967161
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1636.366462392682
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1832.052128818203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         131.338481697854
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.195222644175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 78

 Acceptance ratio <level 1>        (%)  =  74.4503
 Acceptance ratio <levels 1-2>     (%)  =  37.1680
 Diffusion constant           (Bohr^2)  = 7.5241E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1466.397943021366
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1619.255335414489
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1772.112727807611
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         132.470413388291
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.174026097015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 79

 Acceptance ratio <level 1>        (%)  =  74.4680
 Acceptance ratio <levels 1-2>     (%)  =  36.9331
 Diffusion constant           (Bohr^2)  = 6.5077E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1497.938572759811
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1594.082559433638
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1690.226546107466
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         132.696266492516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.018580612129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 80

 Acceptance ratio <level 1>        (%)  =  74.3513
 Acceptance ratio <levels 1-2>     (%)  =  36.8438
 Diffusion constant           (Bohr^2)  = 7.6101E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1484.739654795184
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1594.330571610548
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1703.921488425911
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         132.869538178758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.926754868857
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 81

 Acceptance ratio <level 1>        (%)  =  74.4229
 Acceptance ratio <levels 1-2>     (%)  =  36.8308
 Diffusion constant           (Bohr^2)  = 7.4586E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1488.038192801355
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1616.709945598204
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1745.381698395054
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         133.601176721504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.690657977378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 82

 Acceptance ratio <level 1>        (%)  =  74.3285
 Acceptance ratio <levels 1-2>     (%)  =  36.7494
 Diffusion constant           (Bohr^2)  = 6.8615E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1478.650468235955
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1573.848733406346
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1669.046998576737
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         134.460286773115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.809120085986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 83

 Acceptance ratio <level 1>        (%)  =  74.2211
 Acceptance ratio <levels 1-2>     (%)  =  36.6671
 Diffusion constant           (Bohr^2)  = 7.3734E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1520.336674665980
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1654.339582011303
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1788.342489356625
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         134.880050985643
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.355072538568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 84

 Acceptance ratio <level 1>        (%)  =  74.3290
 Acceptance ratio <levels 1-2>     (%)  =  36.5053
 Diffusion constant           (Bohr^2)  = 7.1520E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1541.080099973216
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1641.432423338254
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1741.784746703293
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         136.093937095840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.270621750626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 85

 Acceptance ratio <level 1>        (%)  =  74.2601
 Acceptance ratio <levels 1-2>     (%)  =  36.5955
 Diffusion constant           (Bohr^2)  = 7.4976E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1554.045500414299
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1654.038771270653
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1754.032042127008
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         136.903542021821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.135747224231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 86

 Acceptance ratio <level 1>        (%)  =  74.1783
 Acceptance ratio <levels 1-2>     (%)  =  36.5286
 Diffusion constant           (Bohr^2)  = 7.1776E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1535.176281245237
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1612.909816497028
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1690.643351748818
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         136.372520504951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.523097682620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 87

 Acceptance ratio <level 1>        (%)  =  74.2657
 Acceptance ratio <levels 1-2>     (%)  =  36.4951
 Diffusion constant           (Bohr^2)  = 7.3100E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1525.712648921353
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1646.439318387131
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1767.165987852908
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         138.224601510904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.203267736800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 88

 Acceptance ratio <level 1>        (%)  =  74.0830
 Acceptance ratio <levels 1-2>     (%)  =  36.4211
 Diffusion constant           (Bohr^2)  = 7.6207E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1493.732313955673
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1963.630069211645
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2433.527824467616
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         138.552670975395
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.871416535462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 89

 Acceptance ratio <level 1>        (%)  =  74.1090
 Acceptance ratio <levels 1-2>     (%)  =  36.1463
 Diffusion constant           (Bohr^2)  = 7.6648E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1514.037509351062
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1702.789664774102
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1891.541820197142
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         139.503885681125
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.963105163327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 90

 Acceptance ratio <level 1>        (%)  =  73.9379
 Acceptance ratio <levels 1-2>     (%)  =  36.0124
 Diffusion constant           (Bohr^2)  = 6.6568E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1528.774249907539
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1636.060310503444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1743.346371099350
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         139.403797937313
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.774401215179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 91

 Acceptance ratio <level 1>        (%)  =  73.9425
 Acceptance ratio <levels 1-2>     (%)  =  35.9152
 Diffusion constant           (Bohr^2)  = 7.2327E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1575.449942373730
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1768.259197095427
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1961.068451817124
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         140.642208479999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.488553949528
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 92

 Acceptance ratio <level 1>        (%)  =  73.9793
 Acceptance ratio <levels 1-2>     (%)  =  36.1244
 Diffusion constant           (Bohr^2)  = 6.7906E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1583.895173514382
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1759.822321404032
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1935.749469293683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         141.725822671390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.381447639813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 93

 Acceptance ratio <level 1>        (%)  =  73.8356
 Acceptance ratio <levels 1-2>     (%)  =  36.0468
 Diffusion constant           (Bohr^2)  = 7.2237E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1559.792196050894
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1618.675725616992
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1677.559255183089
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         141.485914369977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.273751633946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 94

 Acceptance ratio <level 1>        (%)  =  73.9639
 Acceptance ratio <levels 1-2>     (%)  =  35.9342
 Diffusion constant           (Bohr^2)  = 6.8795E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1578.063099613435
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1640.891776006063
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1703.720452398691
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         143.276514316201
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.600474090241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 95

 Acceptance ratio <level 1>        (%)  =  74.1462
 Acceptance ratio <levels 1-2>     (%)  =  36.1017
 Diffusion constant           (Bohr^2)  = 6.5391E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1577.909441451824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1747.021810625420
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1916.134179799016
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         142.510597898581
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.474739919277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 96

 Acceptance ratio <level 1>        (%)  =  73.7607
 Acceptance ratio <levels 1-2>     (%)  =  35.8096
 Diffusion constant           (Bohr^2)  = 6.8943E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1595.388122780580
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1705.208138375148
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1815.028153969716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         144.684267486948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.647329270201
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 97

 Acceptance ratio <level 1>        (%)  =  73.7728
 Acceptance ratio <levels 1-2>     (%)  =  35.7199
 Diffusion constant           (Bohr^2)  = 7.7297E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1555.361796146697
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1640.720237075014
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1726.078678003330
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         144.301084388059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.881392690903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 98

 Acceptance ratio <level 1>        (%)  =  73.9351
 Acceptance ratio <levels 1-2>     (%)  =  35.8380
 Diffusion constant           (Bohr^2)  = 7.4741E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1584.084720624458
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1663.313780277501
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1742.542839930543
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         144.293377367204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.355637425649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 99

 Acceptance ratio <level 1>        (%)  =  73.7044
 Acceptance ratio <levels 1-2>     (%)  =  35.6143
 Diffusion constant           (Bohr^2)  = 7.0534E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1595.874843415738
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1619.632356506022
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1643.389869596306
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         145.406217650772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.206526244828
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 100

 Acceptance ratio <level 1>        (%)  =  73.7016
 Acceptance ratio <levels 1-2>     (%)  =  35.6450
 Diffusion constant           (Bohr^2)  = 7.0285E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1624.109993940909
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1711.178151219422
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1798.246308497934
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         145.829364932654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.989844050565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 101

 Acceptance ratio <level 1>        (%)  =  73.6333
 Acceptance ratio <levels 1-2>     (%)  =  35.4701
 Diffusion constant           (Bohr^2)  = 7.3158E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1610.445181037448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1760.680670981186
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1910.916160924923
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         145.992143592282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.886174724140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 102

 Acceptance ratio <level 1>        (%)  =  73.6217
 Acceptance ratio <levels 1-2>     (%)  =  35.2809
 Diffusion constant           (Bohr^2)  = 6.7192E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1598.659162195701
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1641.606205920753
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1684.553249645805
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         146.538731780277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.079675876164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 103

 Acceptance ratio <level 1>        (%)  =  73.5928
 Acceptance ratio <levels 1-2>     (%)  =  35.5022
 Diffusion constant           (Bohr^2)  = 7.3114E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1680.295780924260
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1710.540883317117
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1740.785985709975
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         148.638356633691
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.899164639711
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 104

 Acceptance ratio <level 1>        (%)  =  73.6175
 Acceptance ratio <levels 1-2>     (%)  =  35.2251
 Diffusion constant           (Bohr^2)  = 7.6413E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1676.118905801510
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1836.201124153358
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1996.283342505205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         148.994813843332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.874165829832
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 105

 Acceptance ratio <level 1>        (%)  =  73.4268
 Acceptance ratio <levels 1-2>     (%)  =  35.0516
 Diffusion constant           (Bohr^2)  = 6.7288E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1661.414048487221
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1765.504845237800
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1869.595641988381
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         149.729903205981
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.632187168224
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 106

 Acceptance ratio <level 1>        (%)  =  73.4961
 Acceptance ratio <levels 1-2>     (%)  =  35.0814
 Diffusion constant           (Bohr^2)  = 7.1581E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1662.403537809325
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1753.636744135203
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1844.869950461082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         151.251677155561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.537015629660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 107

 Acceptance ratio <level 1>        (%)  =  73.5296
 Acceptance ratio <levels 1-2>     (%)  =  35.1581
 Diffusion constant           (Bohr^2)  = 6.9659E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1668.293811016143
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1725.159499039712
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1782.025187063281
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         150.695203385546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.174188922038
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 108

 Acceptance ratio <level 1>        (%)  =  73.3245
 Acceptance ratio <levels 1-2>     (%)  =  34.9661
 Diffusion constant           (Bohr^2)  = 6.3455E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1676.443222856719
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2098.995108771561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2521.546994686405
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         152.211788866338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.399934037103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 109

 Acceptance ratio <level 1>        (%)  =  73.7091
 Acceptance ratio <levels 1-2>     (%)  =  35.1190
 Diffusion constant           (Bohr^2)  = 6.6555E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1725.575337955625
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1685.422007389304
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1645.268676822984
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         151.832134338254
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.926841125292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 110

 Acceptance ratio <level 1>        (%)  =  73.4166
 Acceptance ratio <levels 1-2>     (%)  =  35.0953
 Diffusion constant           (Bohr^2)  = 6.6330E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1712.582841670619
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1765.903274201390
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1819.223706732161
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         151.846073993473
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.770356577846
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 111

 Acceptance ratio <level 1>        (%)  =  73.3901
 Acceptance ratio <levels 1-2>     (%)  =  34.7912
 Diffusion constant           (Bohr^2)  = 6.2251E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1688.997154905812
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1763.582257910219
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1838.167360914626
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         152.812786735343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.843962391750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 112

 Acceptance ratio <level 1>        (%)  =  73.3970
 Acceptance ratio <levels 1-2>     (%)  =  34.7698
 Diffusion constant           (Bohr^2)  = 6.5125E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1702.570850712757
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1756.402291827420
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1810.233732942083
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         154.516250257514
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.829587089421
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 113

 Acceptance ratio <level 1>        (%)  =  73.4696
 Acceptance ratio <levels 1-2>     (%)  =  34.7247
 Diffusion constant           (Bohr^2)  = 6.6065E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1685.403471131406
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1738.165389977832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1790.927308824258
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         154.120574286033
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.951607300571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 114

 Acceptance ratio <level 1>        (%)  =  73.4091
 Acceptance ratio <levels 1-2>     (%)  =  34.6536
 Diffusion constant           (Bohr^2)  = 6.9836E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1698.817872312035
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1805.104421904043
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1911.390971496051
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         155.984718766935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.291084630816
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 115

 Acceptance ratio <level 1>        (%)  =  73.1920
 Acceptance ratio <levels 1-2>     (%)  =  34.7098
 Diffusion constant           (Bohr^2)  = 7.4077E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1697.154210820153
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1726.471228058008
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1755.788245295863
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         155.919963900105
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.043846266055
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 116

 Acceptance ratio <level 1>        (%)  =  73.2371
 Acceptance ratio <levels 1-2>     (%)  =  34.5931
 Diffusion constant           (Bohr^2)  = 6.8802E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1702.837934804170
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1829.960421202549
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1957.082907600929
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         155.584509731706
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.782955102606
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 117

 Acceptance ratio <level 1>        (%)  =  73.3203
 Acceptance ratio <levels 1-2>     (%)  =  34.6303
 Diffusion constant           (Bohr^2)  = 6.6137E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1695.716194980416
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1737.936468292703
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1780.156741604989
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         155.366337195273
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.860198481868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 118

 Acceptance ratio <level 1>        (%)  =  73.2394
 Acceptance ratio <levels 1-2>     (%)  =  34.4610
 Diffusion constant           (Bohr^2)  = 6.8070E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1688.350037789884
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2029.757620341031
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2371.165202892179
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.373662320020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.911173204864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 119

 Acceptance ratio <level 1>        (%)  =  73.3096
 Acceptance ratio <levels 1-2>     (%)  =  34.3062
 Diffusion constant           (Bohr^2)  = 6.7123E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1716.873505566461
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1845.334474739015
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1973.795443911569
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.849564150126
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.518576555211
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 120

 Acceptance ratio <level 1>        (%)  =  73.3584
 Acceptance ratio <levels 1-2>     (%)  =  34.3517
 Diffusion constant           (Bohr^2)  = 6.5432E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1720.631059297481
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1827.726981158022
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1934.822903018563
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         157.331972024916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.330989001183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 121

 Acceptance ratio <level 1>        (%)  =  73.2231
 Acceptance ratio <levels 1-2>     (%)  =  34.4038
 Diffusion constant           (Bohr^2)  = 7.0771E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1733.006828747050
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1798.953142483188
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1864.899456219325
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         158.152488150518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.731755478621
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 122

 Acceptance ratio <level 1>        (%)  =  73.2352
 Acceptance ratio <levels 1-2>     (%)  =  34.4094
 Diffusion constant           (Bohr^2)  = 6.7216E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1749.139616968490
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1948.079703530391
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2147.019790092293
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         159.219717700954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.738821077856
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 123

 Acceptance ratio <level 1>        (%)  =  73.1055
 Acceptance ratio <levels 1-2>     (%)  =  34.0625
 Diffusion constant           (Bohr^2)  = 6.5586E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1739.372589814398
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1825.942067124052
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1912.511544433706
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         159.711075260754
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.242228333559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 124

 Acceptance ratio <level 1>        (%)  =  73.0701
 Acceptance ratio <levels 1-2>     (%)  =  34.2164
 Diffusion constant           (Bohr^2)  = 7.3516E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1703.794639563725
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1838.350734933485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1972.906830303245
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         158.947068559658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.985161785607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 125

 Acceptance ratio <level 1>        (%)  =  73.0883
 Acceptance ratio <levels 1-2>     (%)  =  34.0955
 Diffusion constant           (Bohr^2)  = 6.3677E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1688.725034639481
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1817.000621775430
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1945.276208911378
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         158.072745166093
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.042255163166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 126

 Acceptance ratio <level 1>        (%)  =  73.0548
 Acceptance ratio <levels 1-2>     (%)  =  34.1927
 Diffusion constant           (Bohr^2)  = 7.5833E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1740.196033289319
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1847.824970584953
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1955.453907880587
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         159.251963860009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.898364059880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 127

 Acceptance ratio <level 1>        (%)  =  73.1041
 Acceptance ratio <levels 1-2>     (%)  =  34.1183
 Diffusion constant           (Bohr^2)  = 6.9777E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1794.540581768312
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1899.534768966098
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2004.528956163885
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         160.178418396975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.710517985946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 128

 Acceptance ratio <level 1>        (%)  =  73.0901
 Acceptance ratio <levels 1-2>     (%)  =  33.9667
 Diffusion constant           (Bohr^2)  = 6.5794E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1797.839794114132
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1788.263826099332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1778.687858084531
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         161.249585641449
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.789238046164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 129

 Acceptance ratio <level 1>        (%)  =  72.9483
 Acceptance ratio <levels 1-2>     (%)  =  33.8774
 Diffusion constant           (Bohr^2)  = 6.5988E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1776.606980760694
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1809.325197983529
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1842.043415206364
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         161.086456045489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.765451537128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 130

 Acceptance ratio <level 1>        (%)  =  72.9274
 Acceptance ratio <levels 1-2>     (%)  =  33.8518
 Diffusion constant           (Bohr^2)  = 6.5826E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1767.082627409792
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1843.834301115410
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1920.585974821028
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         162.664770008646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.615945856731
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 131

 Acceptance ratio <level 1>        (%)  =  72.9901
 Acceptance ratio <levels 1-2>     (%)  =  33.8249
 Diffusion constant           (Bohr^2)  = 6.2876E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1768.414326854751
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1989.066773579541
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2209.719220304331
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         163.598704746470
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.735230748046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 132

 Acceptance ratio <level 1>        (%)  =  72.8990
 Acceptance ratio <levels 1-2>     (%)  =  33.7095
 Diffusion constant           (Bohr^2)  = 6.7890E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1759.667807796540
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1860.460677371088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1961.253546945635
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         163.190722849042
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.476192407830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 133

 Acceptance ratio <level 1>        (%)  =  73.0450
 Acceptance ratio <levels 1-2>     (%)  =  33.9411
 Diffusion constant           (Bohr^2)  = 6.7645E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1803.566131056524
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1907.338590127428
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2011.111049198333
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         163.579287862265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.183826033484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 134

 Acceptance ratio <level 1>        (%)  =  72.8423
 Acceptance ratio <levels 1-2>     (%)  =  33.7356
 Diffusion constant           (Bohr^2)  = 7.0646E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1787.202172541122
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1925.654402722975
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2064.106632904826
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         164.411792660684
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.243399926026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 135

 Acceptance ratio <level 1>        (%)  =  72.8836
 Acceptance ratio <levels 1-2>     (%)  =  33.6486
 Diffusion constant           (Bohr^2)  = 6.2738E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1785.910438445361
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1790.952249409156
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1795.994060372953
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         164.980596184363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.057454195740
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 136

 Acceptance ratio <level 1>        (%)  =  72.8404
 Acceptance ratio <levels 1-2>     (%)  =  33.5277
 Diffusion constant           (Bohr^2)  = 6.8128E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1795.144999729144
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1793.608753719737
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1792.072507710329
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         165.539139999794
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.773217430498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 137

 Acceptance ratio <level 1>        (%)  =  72.7372
 Acceptance ratio <levels 1-2>     (%)  =  33.4422
 Diffusion constant           (Bohr^2)  = 6.3990E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1800.431147654901
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1899.951584545733
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1999.472021436564
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         166.160239402092
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.751860037149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 138

 Acceptance ratio <level 1>        (%)  =  72.7600
 Acceptance ratio <levels 1-2>     (%)  =  33.4198
 Diffusion constant           (Bohr^2)  = 5.9162E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1821.385838621581
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1863.995260113184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1906.604681604788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         167.072799380784
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.844977561273
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 139

 Acceptance ratio <level 1>        (%)  =  72.9199
 Acceptance ratio <levels 1-2>     (%)  =  33.3984
 Diffusion constant           (Bohr^2)  = 6.1872E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1842.037619327038
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1975.796260023985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2109.554900720932
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.173737572013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.976457340140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 140

 Acceptance ratio <level 1>        (%)  =  72.7325
 Acceptance ratio <levels 1-2>     (%)  =  33.3096
 Diffusion constant           (Bohr^2)  = 6.5960E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1834.571164980695
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1843.868177117205
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1853.165189253716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         167.246309298145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.708495250778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 141

 Acceptance ratio <level 1>        (%)  =  72.6600
 Acceptance ratio <levels 1-2>     (%)  =  33.2338
 Diffusion constant           (Bohr^2)  = 6.1354E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1838.126270800285
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2126.843282120190
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2415.560293440096
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         167.185417310278
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.515734298535
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 142

 Acceptance ratio <level 1>        (%)  =  72.5967
 Acceptance ratio <levels 1-2>     (%)  =  33.1380
 Diffusion constant           (Bohr^2)  = 6.4636E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1851.649326349365
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1855.392386765135
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1859.135447180906
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.720211562732
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.663420470381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 143

 Acceptance ratio <level 1>        (%)  =  72.7004
 Acceptance ratio <levels 1-2>     (%)  =  33.2371
 Diffusion constant           (Bohr^2)  = 6.2474E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1805.162249713233
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1910.438809819570
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2015.715369925906
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.876167114090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.561331330610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 144

 Acceptance ratio <level 1>        (%)  =  72.6860
 Acceptance ratio <levels 1-2>     (%)  =  33.1301
 Diffusion constant           (Bohr^2)  = 6.1709E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1821.265981517548
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1896.993830727541
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1972.721679937534
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.927999231657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.326907200023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 145

 Acceptance ratio <level 1>        (%)  =  72.4795
 Acceptance ratio <levels 1-2>     (%)  =  32.8823
 Diffusion constant           (Bohr^2)  = 6.0529E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1831.365445219736
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1873.328661871409
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1915.291878523082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         170.191586420910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.313998616442
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 146

 Acceptance ratio <level 1>        (%)  =  72.3796
 Acceptance ratio <levels 1-2>     (%)  =  32.8855
 Diffusion constant           (Bohr^2)  = 6.2839E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1822.368528679876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1891.991160703700
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1961.613792727525
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.886619334742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.466771298395
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 147

 Acceptance ratio <level 1>        (%)  =  72.6493
 Acceptance ratio <levels 1-2>     (%)  =  33.0027
 Diffusion constant           (Bohr^2)  = 6.0169E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1873.847284981825
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2011.136518233446
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2148.425751485065
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.971953357279
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.130226434978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 148

 Acceptance ratio <level 1>        (%)  =  72.6544
 Acceptance ratio <levels 1-2>     (%)  =  32.9734
 Diffusion constant           (Bohr^2)  = 5.8494E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1877.407053958605
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1874.786285780543
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1872.165517602481
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         171.954819861611
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.530555956109
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 149

 Acceptance ratio <level 1>        (%)  =  72.6190
 Acceptance ratio <levels 1-2>     (%)  =  33.0599
 Diffusion constant           (Bohr^2)  = 5.5245E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1849.654055534613
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1863.600662038240
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1877.547268541866
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         171.258649301710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.111231219281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 150

 Acceptance ratio <level 1>        (%)  =  72.6632
 Acceptance ratio <levels 1-2>     (%)  =  32.7962
 Diffusion constant           (Bohr^2)  = 5.8542E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1864.610018010447
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1929.192734492938
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1993.775450975431
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         172.272468925521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.984975265027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 151

 Acceptance ratio <level 1>        (%)  =  72.5637
 Acceptance ratio <levels 1-2>     (%)  =  32.8172
 Diffusion constant           (Bohr^2)  = 6.5257E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1868.077123651029
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1935.234890579389
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2002.392657507749
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         173.164674635740
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.721984800524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 152

 Acceptance ratio <level 1>        (%)  =  72.6423
 Acceptance ratio <levels 1-2>     (%)  =  32.9055
 Diffusion constant           (Bohr^2)  = 6.6510E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1873.860592989471
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1925.543261720952
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1977.225930452433
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.164968957149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.011775634693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 153

 Acceptance ratio <level 1>        (%)  =  72.4944
 Acceptance ratio <levels 1-2>     (%)  =  32.6990
 Diffusion constant           (Bohr^2)  = 6.3361E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1861.709956158878
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1891.815990525517
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1921.922024892155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         173.790750063861
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.021111383393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 154

 Acceptance ratio <level 1>        (%)  =  72.5070
 Acceptance ratio <levels 1-2>     (%)  =  32.7004
 Diffusion constant           (Bohr^2)  = 6.0686E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1859.623397734834
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1962.636752184754
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2065.650106634675
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         173.999646071260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.818515932471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 155

 Acceptance ratio <level 1>        (%)  =  72.2652
 Acceptance ratio <levels 1-2>     (%)  =  32.7167
 Diffusion constant           (Bohr^2)  = 6.7169E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1870.728531850209
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2028.285058726843
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2185.841585603477
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         174.895725653926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.164089243745
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 156

 Acceptance ratio <level 1>        (%)  =  72.3703
 Acceptance ratio <levels 1-2>     (%)  =  32.5163
 Diffusion constant           (Bohr^2)  = 5.7381E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1879.984821917033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2028.906363354425
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2177.827904791816
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.830865402851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.922565605424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 157

 Acceptance ratio <level 1>        (%)  =  72.4233
 Acceptance ratio <levels 1-2>     (%)  =  32.5126
 Diffusion constant           (Bohr^2)  = 6.0122E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1891.982327771413
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1914.157913727659
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1936.333499683904
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         174.715137520587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.310572335244
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 158

 Acceptance ratio <level 1>        (%)  =  72.3265
 Acceptance ratio <levels 1-2>     (%)  =  32.4707
 Diffusion constant           (Bohr^2)  = 5.7934E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1875.031460023405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1905.442986563810
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1935.854513104215
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         174.478429170147
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.105007316362
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 159

 Acceptance ratio <level 1>        (%)  =  72.2433
 Acceptance ratio <levels 1-2>     (%)  =  32.5614
 Diffusion constant           (Bohr^2)  = 6.0290E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1889.036817967624
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1955.285894809258
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2021.534971650891
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.674894991118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.468676508199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 160

 Acceptance ratio <level 1>        (%)  =  72.3028
 Acceptance ratio <levels 1-2>     (%)  =  32.3251
 Diffusion constant           (Bohr^2)  = 6.1691E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1908.155266935433
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1993.307516574246
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2078.459766213058
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         177.915506773521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.067857599568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 161

 Acceptance ratio <level 1>        (%)  =  72.2749
 Acceptance ratio <levels 1-2>     (%)  =  32.2131
 Diffusion constant           (Bohr^2)  = 5.8223E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1887.655501075091
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2016.290785957666
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2144.926070840242
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         177.727899102480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.914589654766
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 162

 Acceptance ratio <level 1>        (%)  =  72.1856
 Acceptance ratio <levels 1-2>     (%)  =  32.2275
 Diffusion constant           (Bohr^2)  = 6.1694E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1892.923068571536
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2132.054440748102
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2371.185812924666
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         178.398950976855
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.881687201504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 163

 Acceptance ratio <level 1>        (%)  =  71.9959
 Acceptance ratio <levels 1-2>     (%)  =  32.0313
 Diffusion constant           (Bohr^2)  = 6.6241E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1881.991477648227
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2153.050674744106
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2424.109871839986
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         180.284693083346
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.056466064239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 164

 Acceptance ratio <level 1>        (%)  =  72.2289
 Acceptance ratio <levels 1-2>     (%)  =  32.3386
 Diffusion constant           (Bohr^2)  = 6.7617E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1868.764317964891
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2017.407596234690
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2166.050874504489
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         179.786396047478
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.072081024447
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 165

 Acceptance ratio <level 1>        (%)  =  72.3135
 Acceptance ratio <levels 1-2>     (%)  =  32.1670
 Diffusion constant           (Bohr^2)  = 6.3846E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1904.812997684112
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2032.055748844697
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2159.298500005282
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         180.981054366464
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.927488744372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 166

 Acceptance ratio <level 1>        (%)  =  72.2419
 Acceptance ratio <levels 1-2>     (%)  =  31.9959
 Diffusion constant           (Bohr^2)  = 6.3988E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1961.465865067448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2014.437482244723
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2067.409099421999
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         181.166986595301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.972139571772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 167

 Acceptance ratio <level 1>        (%)  =  72.3665
 Acceptance ratio <levels 1-2>     (%)  =  32.2289
 Diffusion constant           (Bohr^2)  = 5.9311E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1969.851757940106
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2035.312496269324
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2100.773234598543
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         181.874396130060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.048395965068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 168

 Acceptance ratio <level 1>        (%)  =  72.0168
 Acceptance ratio <levels 1-2>     (%)  =  31.8569
 Diffusion constant           (Bohr^2)  = 6.2796E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2007.046903441341
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2042.705380846873
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2078.363858252405
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.302293839676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.004128753179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 169

 Acceptance ratio <level 1>        (%)  =  72.1182
 Acceptance ratio <levels 1-2>     (%)  =  31.9527
 Diffusion constant           (Bohr^2)  = 5.9047E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2014.351434082958
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1982.064040798943
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1949.776647514928
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.355343348399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.997323003191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 170

 Acceptance ratio <level 1>        (%)  =  71.9964
 Acceptance ratio <levels 1-2>     (%)  =  31.7839
 Diffusion constant           (Bohr^2)  = 5.6831E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1990.250736205050
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2012.937114717508
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2035.623493229966
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         184.670345102834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.961661702297
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 171

 Acceptance ratio <level 1>        (%)  =  72.0289
 Acceptance ratio <levels 1-2>     (%)  =  31.7387
 Diffusion constant           (Bohr^2)  = 6.1268E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1949.800149861385
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2044.804947681489
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2139.809745501591
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.359143058954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.910584883400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 172

 Acceptance ratio <level 1>        (%)  =  72.0531
 Acceptance ratio <levels 1-2>     (%)  =  31.9531
 Diffusion constant           (Bohr^2)  = 6.1617E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1948.563941950436
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2139.486757541027
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2330.409573131618
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.355491306512
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.578171195206
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 173

 Acceptance ratio <level 1>        (%)  =  71.8843
 Acceptance ratio <levels 1-2>     (%)  =  31.8225
 Diffusion constant           (Bohr^2)  = 6.3815E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1981.921957830627
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1997.902507443239
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2013.883057055851
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         184.367516629595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.855799423813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 174

 Acceptance ratio <level 1>        (%)  =  72.0787
 Acceptance ratio <levels 1-2>     (%)  =  31.7708
 Diffusion constant           (Bohr^2)  = 6.0722E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1976.474518035956
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1996.056198913473
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2015.637879790990
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         184.409639625037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.605409521459
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 175

 Acceptance ratio <level 1>        (%)  =  72.0717
 Acceptance ratio <levels 1-2>     (%)  =  31.6667
 Diffusion constant           (Bohr^2)  = 6.2066E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1977.940580961790
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2040.837466806964
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2103.734352652138
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         185.021752997140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.525718078068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 176

 Acceptance ratio <level 1>        (%)  =  72.1024
 Acceptance ratio <levels 1-2>     (%)  =  31.7722
 Diffusion constant           (Bohr^2)  = 6.1559E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2000.041300218511
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2031.115440363504
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2062.189580508497
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         186.575917893413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.570989363174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 177

 Acceptance ratio <level 1>        (%)  =  71.9810
 Acceptance ratio <levels 1-2>     (%)  =  31.6355
 Diffusion constant           (Bohr^2)  = 6.0865E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2031.496111650431
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2075.043054814339
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2118.589997978247
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         187.008673414919
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.607858664463
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 178

 Acceptance ratio <level 1>        (%)  =  71.9940
 Acceptance ratio <levels 1-2>     (%)  =  31.6853
 Diffusion constant           (Bohr^2)  = 5.7407E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1997.571445493485
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2152.834374851079
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2308.097304208673
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         186.410425974703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.727200678670
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 179

 Acceptance ratio <level 1>        (%)  =  71.9150
 Acceptance ratio <levels 1-2>     (%)  =  31.4100
 Diffusion constant           (Bohr^2)  = 6.1677E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2007.380103591253
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2158.490994070172
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2309.601884549092
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         187.968151412855
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.402166958712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 180

 Acceptance ratio <level 1>        (%)  =  71.8085
 Acceptance ratio <levels 1-2>     (%)  =  31.3858
 Diffusion constant           (Bohr^2)  = 5.9281E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2016.085999207024
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2224.385920599682
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2432.685841992341
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         187.884947178774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.830345414010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 181

 Acceptance ratio <level 1>        (%)  =  71.7880
 Acceptance ratio <levels 1-2>     (%)  =  31.3965
 Diffusion constant           (Bohr^2)  = 7.1327E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2011.662773159498
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2095.494792927650
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2179.326812695803
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.809756637913
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.360529958741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 182

 Acceptance ratio <level 1>        (%)  =  71.7690
 Acceptance ratio <levels 1-2>     (%)  =  31.4616
 Diffusion constant           (Bohr^2)  = 5.9063E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1985.612098447326
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1962.743723882732
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1939.875349318136
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         188.829057011400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.286435451142
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 183

 Acceptance ratio <level 1>        (%)  =  71.8899
 Acceptance ratio <levels 1-2>     (%)  =  31.5076
 Diffusion constant           (Bohr^2)  = 5.2335E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2011.393699627204
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2102.630655185511
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2193.867610743818
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.071247129028
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.301362900709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 184

 Acceptance ratio <level 1>        (%)  =  71.7741
 Acceptance ratio <levels 1-2>     (%)  =  31.2998
 Diffusion constant           (Bohr^2)  = 5.5328E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2019.390178041431
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2197.045141433573
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2374.700104825717
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.641881927226
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.586019344811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 185

 Acceptance ratio <level 1>        (%)  =  71.7945
 Acceptance ratio <levels 1-2>     (%)  =  31.3337
 Diffusion constant           (Bohr^2)  = 5.2829E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2020.676850843754
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2116.290180777070
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2211.903510710385
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         190.206137829619
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.072306129800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 186

 Acceptance ratio <level 1>        (%)  =  71.8350
 Acceptance ratio <levels 1-2>     (%)  =  31.2942
 Diffusion constant           (Bohr^2)  = 5.5913E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1994.965309463189
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2155.076482796774
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2315.187656130360
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         191.081567257487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.685975703451
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 187

 Acceptance ratio <level 1>        (%)  =  71.9080
 Acceptance ratio <levels 1-2>     (%)  =  31.1733
 Diffusion constant           (Bohr^2)  = 6.5139E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2020.794386270831
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2086.597866512775
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2152.401346754719
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.618279393027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.126811121654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 188

 Acceptance ratio <level 1>        (%)  =  71.7959
 Acceptance ratio <levels 1-2>     (%)  =  31.1961
 Diffusion constant           (Bohr^2)  = 5.9632E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2029.966710388472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2220.841795721445
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2411.716881054418
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         191.202041451177
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.912721037233
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 189

 Acceptance ratio <level 1>        (%)  =  71.7597
 Acceptance ratio <levels 1-2>     (%)  =  31.0998
 Diffusion constant           (Bohr^2)  = 5.5873E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2048.494479103608
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2037.922443460841
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2027.350407818074
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         192.227053745456
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.860082236385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 190

 Acceptance ratio <level 1>        (%)  =  71.7945
 Acceptance ratio <levels 1-2>     (%)  =  30.9412
 Diffusion constant           (Bohr^2)  = 5.5921E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2047.527689077679
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2266.505791809640
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2485.483894541599
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.239741501876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.957208128989
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 191

 Acceptance ratio <level 1>        (%)  =  71.7257
 Acceptance ratio <levels 1-2>     (%)  =  30.9328
 Diffusion constant           (Bohr^2)  = 5.8000E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2038.465928363314
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2109.139967508801
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2179.814006654287
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.140675522143
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.685643694682
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 192

 Acceptance ratio <level 1>        (%)  =  71.6457
 Acceptance ratio <levels 1-2>     (%)  =  30.8603
 Diffusion constant           (Bohr^2)  = 5.4105E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2069.302026764818
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2493.725472684349
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2918.148918603882
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         192.909236335553
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.545944942576
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 193

 Acceptance ratio <level 1>        (%)  =  71.6695
 Acceptance ratio <levels 1-2>     (%)  =  30.9663
 Diffusion constant           (Bohr^2)  = 5.9132E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2040.171513583130
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2009.269493995813
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1978.367474408495
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         192.311048661934
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.603007524411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 194

 Acceptance ratio <level 1>        (%)  =  71.7229
 Acceptance ratio <levels 1-2>     (%)  =  30.8664
 Diffusion constant           (Bohr^2)  = 5.7168E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2081.559429116528
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2113.147482986714
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2144.735536856901
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.613760904125
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.656787044111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 195

 Acceptance ratio <level 1>        (%)  =  71.4425
 Acceptance ratio <levels 1-2>     (%)  =  30.6659
 Diffusion constant           (Bohr^2)  = 6.2513E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2097.315505150963
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2114.859443902317
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2132.403382653672
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.025486450435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.423910923883
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 196

 Acceptance ratio <level 1>        (%)  =  71.5885
 Acceptance ratio <levels 1-2>     (%)  =  30.8682
 Diffusion constant           (Bohr^2)  = 6.0613E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2051.780838736528
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2188.501529874973
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2325.222221013418
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.205050946595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.278871049701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 197

 Acceptance ratio <level 1>        (%)  =  71.5834
 Acceptance ratio <levels 1-2>     (%)  =  30.7124
 Diffusion constant           (Bohr^2)  = 5.1907E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2109.485280311244
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2224.607566766088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2339.729853220931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.816495396995
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.968777750837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 198

 Acceptance ratio <level 1>        (%)  =  71.4514
 Acceptance ratio <levels 1-2>     (%)  =  30.7194
 Diffusion constant           (Bohr^2)  = 5.2977E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2122.151757995848
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2275.992982965678
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2429.834207935508
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.227637379235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.269659781240
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 199

 Acceptance ratio <level 1>        (%)  =  71.5932
 Acceptance ratio <levels 1-2>     (%)  =  30.5980
 Diffusion constant           (Bohr^2)  = 5.2256E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2073.464453770535
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2071.582597176598
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2069.700740582661
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.194068041638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.248134173878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 200

 Acceptance ratio <level 1>        (%)  =  71.4960
 Acceptance ratio <levels 1-2>     (%)  =  30.5692
 Diffusion constant           (Bohr^2)  = 6.1345E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2083.958525943156
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2061.133395053622
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2038.308264164088
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.830194105582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.772081520835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 201

 Acceptance ratio <level 1>        (%)  =  71.6527
 Acceptance ratio <levels 1-2>     (%)  =  30.7264
 Diffusion constant           (Bohr^2)  = 4.8615E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2082.956172685013
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2110.142772100386
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2137.329371515760
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.877130003393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.761121432967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 202

 Acceptance ratio <level 1>        (%)  =  71.4207
 Acceptance ratio <levels 1-2>     (%)  =  30.3274
 Diffusion constant           (Bohr^2)  = 5.4870E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2096.091645444345
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2207.320659123196
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2318.549672802047
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         196.529954020725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.676316684724
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 203

 Acceptance ratio <level 1>        (%)  =  71.4458
 Acceptance ratio <levels 1-2>     (%)  =  30.4799
 Diffusion constant           (Bohr^2)  = 5.4645E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2049.304799245327
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2093.414013728836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2137.523228212345
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         196.683180883658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.496504484483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 204

 Acceptance ratio <level 1>        (%)  =  71.5634
 Acceptance ratio <levels 1-2>     (%)  =  30.6780
 Diffusion constant           (Bohr^2)  = 5.7087E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2100.732553978853
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2106.024890732041
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2111.317227485230
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.023457147189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.305063414019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 205

 Acceptance ratio <level 1>        (%)  =  71.3528
 Acceptance ratio <levels 1-2>     (%)  =  30.5241
 Diffusion constant           (Bohr^2)  = 6.0101E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2112.778655507262
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2129.746868639611
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2146.715081771961
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         196.796791508676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.516883406813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 206

 Acceptance ratio <level 1>        (%)  =  71.2016
 Acceptance ratio <levels 1-2>     (%)  =  30.2902
 Diffusion constant           (Bohr^2)  = 5.4276E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2084.311526231461
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2183.768839214108
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2283.226152196756
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.438965577453
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.443659135371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 207

 Acceptance ratio <level 1>        (%)  =  71.4444
 Acceptance ratio <levels 1-2>     (%)  =  30.1707
 Diffusion constant           (Bohr^2)  = 5.0432E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2091.648761944912
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2084.107872482777
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2076.566983020643
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.831366468179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.615660378498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 208

 Acceptance ratio <level 1>        (%)  =  71.4369
 Acceptance ratio <levels 1-2>     (%)  =  30.2920
 Diffusion constant           (Bohr^2)  = 5.6590E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2071.590305883857
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2402.371444322077
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2733.152582760296
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.008566735417
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.885327230591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 209

 Acceptance ratio <level 1>        (%)  =  71.4532
 Acceptance ratio <levels 1-2>     (%)  =  30.3460
 Diffusion constant           (Bohr^2)  = 5.3615E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2083.734664725472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2257.692556916878
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2431.650449108284
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.089470430725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.410473171810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 210

 Acceptance ratio <level 1>        (%)  =  71.4211
 Acceptance ratio <levels 1-2>     (%)  =  30.2209
 Diffusion constant           (Bohr^2)  = 5.3922E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2135.504146630788
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2190.029463303714
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2244.554779976640
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.016978008107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.085088278069
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 211

 Acceptance ratio <level 1>        (%)  =  71.4244
 Acceptance ratio <levels 1-2>     (%)  =  30.0679
 Diffusion constant           (Bohr^2)  = 5.9418E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2127.452995654436
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2182.799215698288
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2238.145435742141
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.973554876419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.095611705491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 212

 Acceptance ratio <level 1>        (%)  =  71.3072
 Acceptance ratio <levels 1-2>     (%)  =  30.1353
 Diffusion constant           (Bohr^2)  = 6.0948E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2134.930778329594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2352.684117927814
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2570.437457526034
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.926899243363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.034474642561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 213

 Acceptance ratio <level 1>        (%)  =  71.2342
 Acceptance ratio <levels 1-2>     (%)  =  30.0437
 Diffusion constant           (Bohr^2)  = 5.7665E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2142.065132780110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2129.790347295482
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2117.515561810856
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.842566654873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.348100377353
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 214

 Acceptance ratio <level 1>        (%)  =  71.3221
 Acceptance ratio <levels 1-2>     (%)  =  30.0437
 Diffusion constant           (Bohr^2)  = 5.3247E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2143.821932814691
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2330.532026424516
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2517.242120034342
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.805489662887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.264113431121
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 215

 Acceptance ratio <level 1>        (%)  =  71.1626
 Acceptance ratio <levels 1-2>     (%)  =  29.8312
 Diffusion constant           (Bohr^2)  = 5.3452E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2166.873605973351
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3332.916883067667
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4498.960160161981
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.614713278455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.362935953291
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 216

 Acceptance ratio <level 1>        (%)  =  71.2737
 Acceptance ratio <levels 1-2>     (%)  =  29.9377
 Diffusion constant           (Bohr^2)  = 5.1667E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2182.237478898276
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2230.065902497232
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2277.894326096189
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.643819124320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.931180919289
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 217

 Acceptance ratio <level 1>        (%)  =  71.1821
 Acceptance ratio <levels 1-2>     (%)  =  29.8916
 Diffusion constant           (Bohr^2)  = 5.7701E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2160.164333951566
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2352.659027664612
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2545.153721377657
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.868069836175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.809476755764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 218

 Acceptance ratio <level 1>        (%)  =  71.2877
 Acceptance ratio <levels 1-2>     (%)  =  29.9047
 Diffusion constant           (Bohr^2)  = 5.5244E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2137.041623686076
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2213.572840893534
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2290.104058100991
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.753964334248
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.954314655810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 219

 Acceptance ratio <level 1>        (%)  =  71.3500
 Acceptance ratio <levels 1-2>     (%)  =  29.7670
 Diffusion constant           (Bohr^2)  = 5.3930E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2196.144750725444
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2248.228771652634
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2300.312792579825
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.883291462881
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.944629645960
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 220

 Acceptance ratio <level 1>        (%)  =  71.2681
 Acceptance ratio <levels 1-2>     (%)  =  29.7289
 Diffusion constant           (Bohr^2)  = 4.7676E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2206.080829783928
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2192.581580653335
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2179.082331522742
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.743803912910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.684032063457
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 221

 Acceptance ratio <level 1>        (%)  =  71.1821
 Acceptance ratio <levels 1-2>     (%)  =  29.8247
 Diffusion constant           (Bohr^2)  = 5.7856E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2185.657504533065
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2205.258257021905
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2224.859009510744
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.751615229115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.604765715384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 222

 Acceptance ratio <level 1>        (%)  =  71.0691
 Acceptance ratio <levels 1-2>     (%)  =  29.8293
 Diffusion constant           (Bohr^2)  = 5.3816E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2185.554788134140
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.651720156516
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2189.748652178892
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.032475606336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.598225879273
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 223

 Acceptance ratio <level 1>        (%)  =  71.1695
 Acceptance ratio <levels 1-2>     (%)  =  29.7396
 Diffusion constant           (Bohr^2)  = 5.3215E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2178.887968477403
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2278.742207087373
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2378.596445697343
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.750198488224
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.704932990524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 224

 Acceptance ratio <level 1>        (%)  =  71.0635
 Acceptance ratio <levels 1-2>     (%)  =  29.7354
 Diffusion constant           (Bohr^2)  = 5.5528E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2176.072034721606
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2221.511814418461
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2266.951594115316
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.118534087933
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.625128817307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 225

 Acceptance ratio <level 1>        (%)  =  70.9598
 Acceptance ratio <levels 1-2>     (%)  =  29.6680
 Diffusion constant           (Bohr^2)  = 4.9558E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2163.466414038307
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.856061567080
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2212.245709095855
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         204.382321655866
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.633035505747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 226

 Acceptance ratio <level 1>        (%)  =  70.9742
 Acceptance ratio <levels 1-2>     (%)  =  29.5940
 Diffusion constant           (Bohr^2)  = 5.9158E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2152.380591640245
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2600.854888864848
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3049.329186089451
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.847086078071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.601274792366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 227

 Acceptance ratio <level 1>        (%)  =  71.1793
 Acceptance ratio <levels 1-2>     (%)  =  29.5857
 Diffusion constant           (Bohr^2)  = 5.4555E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2195.106660985797
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.385914093797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2179.665167201797
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.683913373517
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.435799869805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 228

 Acceptance ratio <level 1>        (%)  =  71.1933
 Acceptance ratio <levels 1-2>     (%)  =  29.5968
 Diffusion constant           (Bohr^2)  = 5.0888E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2181.933971173543
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2219.379441381816
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2256.824911590089
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.642886181359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.206685728437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 229

 Acceptance ratio <level 1>        (%)  =  70.9417
 Acceptance ratio <levels 1-2>     (%)  =  29.5554
 Diffusion constant           (Bohr^2)  = 5.4987E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2161.728041281963
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2353.764260329965
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2545.800479377968
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.726046270666
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.051218886247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 230

 Acceptance ratio <level 1>        (%)  =  71.2333
 Acceptance ratio <levels 1-2>     (%)  =  29.6010
 Diffusion constant           (Bohr^2)  = 5.0245E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2152.112058834044
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2287.785260105330
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2423.458461376617
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.168192840587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.111147560219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 231

 Acceptance ratio <level 1>        (%)  =  71.0621
 Acceptance ratio <levels 1-2>     (%)  =  29.4745
 Diffusion constant           (Bohr^2)  = 5.7823E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2179.217826095020
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2200.029299732840
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2220.840773370661
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.319391188399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.052716445027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 232

 Acceptance ratio <level 1>        (%)  =  71.1263
 Acceptance ratio <levels 1-2>     (%)  =  29.3015
 Diffusion constant           (Bohr^2)  = 5.8731E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2199.557547541398
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2527.878812851380
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2856.200078161362
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.008308175219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.135660653315
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 233

 Acceptance ratio <level 1>        (%)  =  71.1756
 Acceptance ratio <levels 1-2>     (%)  =  29.2764
 Diffusion constant           (Bohr^2)  = 5.2730E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2228.630252598415
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2244.017267860559
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2259.404283122703
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.133094739701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.278747798878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 234

 Acceptance ratio <level 1>        (%)  =  70.9677
 Acceptance ratio <levels 1-2>     (%)  =  29.3736
 Diffusion constant           (Bohr^2)  = 4.9530E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2231.606733688220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.058665411936
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2522.510597135651
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.501151305254
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.177448485792
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 235

 Acceptance ratio <level 1>        (%)  =  70.9794
 Acceptance ratio <levels 1-2>     (%)  =  29.3127
 Diffusion constant           (Bohr^2)  = 4.9318E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2255.271840147247
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2398.394306160004
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2541.516772172761
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.228000738484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.048716686554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 236

 Acceptance ratio <level 1>        (%)  =  71.1184
 Acceptance ratio <levels 1-2>     (%)  =  29.3341
 Diffusion constant           (Bohr^2)  = 5.6336E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2255.273975491911
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2281.749375135892
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2308.224774779873
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         210.357150535104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.099133489706
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 237

 Acceptance ratio <level 1>        (%)  =  71.0979
 Acceptance ratio <levels 1-2>     (%)  =  29.3341
 Diffusion constant           (Bohr^2)  = 5.7880E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2264.690134686928
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2451.465967649362
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2638.241800611795
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.742318981279
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.209103953291
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 238

 Acceptance ratio <level 1>        (%)  =  70.8115
 Acceptance ratio <levels 1-2>     (%)  =  29.1239
 Diffusion constant           (Bohr^2)  = 4.4049E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2253.666758883220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2815.307409059000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3376.948059234779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.568081972732
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.269425200437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 239

 Acceptance ratio <level 1>        (%)  =  70.9952
 Acceptance ratio <levels 1-2>     (%)  =  29.1364
 Diffusion constant           (Bohr^2)  = 5.2123E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2237.775226678879
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2215.637245740219
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2193.499264801559
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.318088908809
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.093796261594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 240

 Acceptance ratio <level 1>        (%)  =  71.0328
 Acceptance ratio <levels 1-2>     (%)  =  29.1341
 Diffusion constant           (Bohr^2)  = 4.9833E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2250.188217003212
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2270.731113619025
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2291.274010234837
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.400884261729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.219673353080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 241

 Acceptance ratio <level 1>        (%)  =  70.8008
 Acceptance ratio <levels 1-2>     (%)  =  28.9630
 Diffusion constant           (Bohr^2)  = 5.1781E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2233.739235730314
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2505.684575931956
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2777.629916133597
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.499208748385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.262237494519
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 242

 Acceptance ratio <level 1>        (%)  =  70.6766
 Acceptance ratio <levels 1-2>     (%)  =  29.0327
 Diffusion constant           (Bohr^2)  = 5.2982E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2205.750590702220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2230.491808528826
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2255.233026355434
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.159189250799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.006187521115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 243

 Acceptance ratio <level 1>        (%)  =  71.0119
 Acceptance ratio <levels 1-2>     (%)  =  29.0225
 Diffusion constant           (Bohr^2)  = 5.4252E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2223.618641665165
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2279.011869675550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2334.405097685936
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.820657973121
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.185986014932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 244

 Acceptance ratio <level 1>        (%)  =  70.7375
 Acceptance ratio <levels 1-2>     (%)  =  28.8965
 Diffusion constant           (Bohr^2)  = 4.7760E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2279.641241403901
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.581240222675
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2505.521239041449
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.183148460922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.201736123832
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 245

 Acceptance ratio <level 1>        (%)  =  70.8789
 Acceptance ratio <levels 1-2>     (%)  =  28.7556
 Diffusion constant           (Bohr^2)  = 4.7112E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2263.371471060617
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2366.623377076714
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2469.875283092811
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.197597897546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.368386217013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 246

 Acceptance ratio <level 1>        (%)  =  70.8217
 Acceptance ratio <levels 1-2>     (%)  =  28.9290
 Diffusion constant           (Bohr^2)  = 5.4196E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2251.943082779412
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2401.100862149930
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2550.258641520446
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.059693283364
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.291394418380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 247

 Acceptance ratio <level 1>        (%)  =  70.8901
 Acceptance ratio <levels 1-2>     (%)  =  28.9095
 Diffusion constant           (Bohr^2)  = 4.8687E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2264.775262738807
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2284.734629654751
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2304.693996570694
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.619838420236
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.189065175820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 248

 Acceptance ratio <level 1>        (%)  =  70.8254
 Acceptance ratio <levels 1-2>     (%)  =  28.9030
 Diffusion constant           (Bohr^2)  = 5.6786E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2261.433790083868
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2486.204746080055
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2710.975702076242
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.409431112155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.042743203508
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 249

 Acceptance ratio <level 1>        (%)  =  70.6608
 Acceptance ratio <levels 1-2>     (%)  =  28.7384
 Diffusion constant           (Bohr^2)  = 5.0665E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2234.024615523553
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2273.805960660870
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2313.587305798187
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.298167525556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.227312956216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 250

 Acceptance ratio <level 1>        (%)  =  70.8175
 Acceptance ratio <levels 1-2>     (%)  =  28.7430
 Diffusion constant           (Bohr^2)  = 5.2489E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2305.159363593612
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2514.493649500776
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2723.827935407940
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.131815834368
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.359020010154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 251

 Acceptance ratio <level 1>        (%)  =  70.8375
 Acceptance ratio <levels 1-2>     (%)  =  28.8314
 Diffusion constant           (Bohr^2)  = 5.2075E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2306.170369184849
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2363.811455365269
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2421.452541545688
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.517756006034
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.369434885207
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 252

 Acceptance ratio <level 1>        (%)  =  70.8970
 Acceptance ratio <levels 1-2>     (%)  =  28.6816
 Diffusion constant           (Bohr^2)  = 5.4732E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2294.551196399188
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2266.498671523549
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2238.446146647911
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.041042899178
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.504376988784
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 253

 Acceptance ratio <level 1>        (%)  =  70.7794
 Acceptance ratio <levels 1-2>     (%)  =  28.6212
 Diffusion constant           (Bohr^2)  = 5.0652E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2285.563797776448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2346.364312995461
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2407.164828214475
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.730142067112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.817497616440
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 254

 Acceptance ratio <level 1>        (%)  =  70.6696
 Acceptance ratio <levels 1-2>     (%)  =  28.7993
 Diffusion constant           (Bohr^2)  = 4.6031E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2273.744668893671
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2483.795272504665
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2693.845876115658
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.208192306606
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.795684326021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 255

 Acceptance ratio <level 1>        (%)  =  70.8026
 Acceptance ratio <levels 1-2>     (%)  =  28.5696
 Diffusion constant           (Bohr^2)  = 5.0899E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2330.043212508109
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2302.722438236034
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2275.401663963959
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.542637331455
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.850853470489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 256

 Acceptance ratio <level 1>        (%)  =  70.6822
 Acceptance ratio <levels 1-2>     (%)  =  28.6007
 Diffusion constant           (Bohr^2)  = 5.2901E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2317.347794421491
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2346.789598918821
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2376.231403416151
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.372159065009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.817820091765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 257

 Acceptance ratio <level 1>        (%)  =  70.7687
 Acceptance ratio <levels 1-2>     (%)  =  28.4635
 Diffusion constant           (Bohr^2)  = 5.0919E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2319.699440446685
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2622.524369544107
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2925.349298641529
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.253583770428
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.385297872822
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 258

 Acceptance ratio <level 1>        (%)  =  70.7501
 Acceptance ratio <levels 1-2>     (%)  =  28.6137
 Diffusion constant           (Bohr^2)  = 5.1760E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2331.377281600879
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2415.536136486469
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2499.694991372059
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.381473321543
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.723719359134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 259

 Acceptance ratio <level 1>        (%)  =  70.8938
 Acceptance ratio <levels 1-2>     (%)  =  28.6310
 Diffusion constant           (Bohr^2)  = 5.3796E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2293.425043391052
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2352.233780333434
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2411.042517275817
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.810051335392
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.747142338300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 260

 Acceptance ratio <level 1>        (%)  =  70.6808
 Acceptance ratio <levels 1-2>     (%)  =  28.5435
 Diffusion constant           (Bohr^2)  = 5.4136E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2310.795869907778
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2369.479522301750
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2428.163174695723
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.464446407955
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.058833476196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 261

 Acceptance ratio <level 1>        (%)  =  70.5645
 Acceptance ratio <levels 1-2>     (%)  =  28.4635
 Diffusion constant           (Bohr^2)  = 5.4167E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2350.218057239956
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2313.127160055021
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2276.036262870085
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.898203127758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.820634115901
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 262

 Acceptance ratio <level 1>        (%)  =  70.6064
 Acceptance ratio <levels 1-2>     (%)  =  28.4124
 Diffusion constant           (Bohr^2)  = 5.3089E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2352.632419594242
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2418.674328633406
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2484.716237672568
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.433065397580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.919927316333
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 263

 Acceptance ratio <level 1>        (%)  =  70.5897
 Acceptance ratio <levels 1-2>     (%)  =  28.2733
 Diffusion constant           (Bohr^2)  = 5.3730E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2328.154215572244
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2265.369634515318
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2202.585053458393
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.271824831599
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.186216785994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 264

 Acceptance ratio <level 1>        (%)  =  70.5073
 Acceptance ratio <levels 1-2>     (%)  =  28.5738
 Diffusion constant           (Bohr^2)  = 5.1728E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2332.839162473467
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2296.429725106879
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2260.020287740291
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.862276848580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.291252206134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 265

 Acceptance ratio <level 1>        (%)  =  70.5571
 Acceptance ratio <levels 1-2>     (%)  =  28.3882
 Diffusion constant           (Bohr^2)  = 4.9332E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2355.758907610887
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2625.167776316970
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2894.576645023052
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.686598007308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.078520152208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 266

 Acceptance ratio <level 1>        (%)  =  70.6073
 Acceptance ratio <levels 1-2>     (%)  =  28.4235
 Diffusion constant           (Bohr^2)  = 5.5185E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2372.177078193493
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2600.482018560298
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2828.786958927103
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.476674104196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.910240120905
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 267

 Acceptance ratio <level 1>        (%)  =  70.4557
 Acceptance ratio <levels 1-2>     (%)  =  28.1789
 Diffusion constant           (Bohr^2)  = 4.6227E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2323.455480224751
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2998.639228457039
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3673.822976689327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.713173893256
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.324815304247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 268

 Acceptance ratio <level 1>        (%)  =  70.6031
 Acceptance ratio <levels 1-2>     (%)  =  28.3203
 Diffusion constant           (Bohr^2)  = 5.3623E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2344.198059902035
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2348.374182300104
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2352.550304698173
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.141450869166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.193161280979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 269

 Acceptance ratio <level 1>        (%)  =  70.4920
 Acceptance ratio <levels 1-2>     (%)  =  28.3831
 Diffusion constant           (Bohr^2)  = 5.0645E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2338.920537211096
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2369.284287313022
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2399.648037414948
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.655165446292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.392551084006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 270

 Acceptance ratio <level 1>        (%)  =  70.6083
 Acceptance ratio <levels 1-2>     (%)  =  28.3882
 Diffusion constant           (Bohr^2)  = 5.2744E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2338.956169158784
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2415.788988075614
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2492.621806992444
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.889411148630
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.402456090283
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 271

 Acceptance ratio <level 1>        (%)  =  70.3013
 Acceptance ratio <levels 1-2>     (%)  =  28.0236
 Diffusion constant           (Bohr^2)  = 4.9174E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2299.690096269158
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2314.888647237282
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2330.087198205407
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.785826035721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.342279725859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 272

 Acceptance ratio <level 1>        (%)  =  70.4102
 Acceptance ratio <levels 1-2>     (%)  =  28.1269
 Diffusion constant           (Bohr^2)  = 4.6656E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2349.743117985413
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2396.592913416805
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2443.442708848197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.070579621336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.422633192657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 273

 Acceptance ratio <level 1>        (%)  =  70.2730
 Acceptance ratio <levels 1-2>     (%)  =  27.9892
 Diffusion constant           (Bohr^2)  = 5.2303E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2332.281481370802
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2301.154742280183
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2270.028003189565
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.938637239183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.627582599626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 274

 Acceptance ratio <level 1>        (%)  =  70.4725
 Acceptance ratio <levels 1-2>     (%)  =  28.2045
 Diffusion constant           (Bohr^2)  = 5.1614E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2370.720606601597
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2333.455475736015
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2296.190344870433
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.075719549809
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.933873071628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 275

 Acceptance ratio <level 1>        (%)  =  70.2111
 Acceptance ratio <levels 1-2>     (%)  =  27.9636
 Diffusion constant           (Bohr^2)  = 5.4404E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2360.580851365445
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2351.502424767659
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2342.423998169874
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.161552748108
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.933416109747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 276

 Acceptance ratio <level 1>        (%)  =  70.5008
 Acceptance ratio <levels 1-2>     (%)  =  27.9785
 Diffusion constant           (Bohr^2)  = 5.4505E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2370.055132780686
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2602.619275021939
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2835.183417263193
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.815672638741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.864508737088
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 277

 Acceptance ratio <level 1>        (%)  =  70.3176
 Acceptance ratio <levels 1-2>     (%)  =  27.8971
 Diffusion constant           (Bohr^2)  = 5.3860E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2335.151828533862
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2415.059906496280
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2494.967984458698
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.481365307429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.054648027889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 278

 Acceptance ratio <level 1>        (%)  =  70.4250
 Acceptance ratio <levels 1-2>     (%)  =  28.0678
 Diffusion constant           (Bohr^2)  = 5.2233E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2357.032656042491
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2446.846355342057
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2536.660054641623
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.369686064788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.689553218013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 279

 Acceptance ratio <level 1>        (%)  =  70.3869
 Acceptance ratio <levels 1-2>     (%)  =  27.9636
 Diffusion constant           (Bohr^2)  = 4.6682E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2388.238739134169
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2357.749426982889
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2327.260114831608
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.438870131542
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.711770925851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 280

 Acceptance ratio <level 1>        (%)  =  70.2795
 Acceptance ratio <levels 1-2>     (%)  =  27.9897
 Diffusion constant           (Bohr^2)  = 5.4218E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2396.400592789746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2442.330382176028
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2488.260171562310
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.733530002397
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.938543155117
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 281

 Acceptance ratio <level 1>        (%)  =  70.3539
 Acceptance ratio <levels 1-2>     (%)  =  27.8125
 Diffusion constant           (Bohr^2)  = 4.9389E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2437.984245822242
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2364.788341493915
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2291.592437165587
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.200869277097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.897559738935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 282

 Acceptance ratio <level 1>        (%)  =  70.2906
 Acceptance ratio <levels 1-2>     (%)  =  27.8241
 Diffusion constant           (Bohr^2)  = 5.1835E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2439.658113192685
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2372.990047861164
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2306.321982529642
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.556706205999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.780887865617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 283

 Acceptance ratio <level 1>        (%)  =  70.3446
 Acceptance ratio <levels 1-2>     (%)  =  27.8344
 Diffusion constant           (Bohr^2)  = 5.4546E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2431.947791855407
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.803995380737
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2353.660198906068
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.823515214872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.675629211558
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 284

 Acceptance ratio <level 1>        (%)  =  70.4776
 Acceptance ratio <levels 1-2>     (%)  =  27.8474
 Diffusion constant           (Bohr^2)  = 5.0802E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2426.132407291958
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2472.907131675087
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2519.681856058215
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.983823084771
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.996330866979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 285

 Acceptance ratio <level 1>        (%)  =  70.3553
 Acceptance ratio <levels 1-2>     (%)  =  27.8120
 Diffusion constant           (Bohr^2)  = 5.0122E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2433.848918050405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2410.006573864544
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2386.164229678683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.146575829450
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.772032659649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 286

 Acceptance ratio <level 1>        (%)  =  70.5487
 Acceptance ratio <levels 1-2>     (%)  =  27.9385
 Diffusion constant           (Bohr^2)  = 4.8017E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2394.154630116745
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2376.745647251274
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2359.336664385803
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.721569306298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.912468409752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 287

 Acceptance ratio <level 1>        (%)  =  70.3432
 Acceptance ratio <levels 1-2>     (%)  =  27.6651
 Diffusion constant           (Bohr^2)  = 6.0728E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2394.228352335890
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2402.345774083193
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2410.463195830495
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.734335642162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.087942940667
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 288

 Acceptance ratio <level 1>        (%)  =  70.1637
 Acceptance ratio <levels 1-2>     (%)  =  27.5939
 Diffusion constant           (Bohr^2)  = 5.1820E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2413.808575682307
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2428.972987352163
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2444.137399022018
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.335936723527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.946454345774
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 289

 Acceptance ratio <level 1>        (%)  =  70.3344
 Acceptance ratio <levels 1-2>     (%)  =  27.6330
 Diffusion constant           (Bohr^2)  = 5.2891E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2449.850440654294
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2399.508289092273
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2349.166137530251
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.603171282222
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.107917546632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 290

 Acceptance ratio <level 1>        (%)  =  70.4501
 Acceptance ratio <levels 1-2>     (%)  =  27.8004
 Diffusion constant           (Bohr^2)  = 5.2307E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2416.632913375191
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2529.760109529159
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2642.887305683127
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.998909141947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.099630103739
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 291

 Acceptance ratio <level 1>        (%)  =  70.1930
 Acceptance ratio <levels 1-2>     (%)  =  27.5814
 Diffusion constant           (Bohr^2)  = 5.1118E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2455.353054001199
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2472.113090093977
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2488.873126186755
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.911388436587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.562169572353
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 292

 Acceptance ratio <level 1>        (%)  =  70.1772
 Acceptance ratio <levels 1-2>     (%)  =  27.4805
 Diffusion constant           (Bohr^2)  = 5.3468E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2464.715722562431
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2506.061978649242
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2547.408234736053
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.577116063674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.619508696624
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 293

 Acceptance ratio <level 1>        (%)  =  70.3492
 Acceptance ratio <levels 1-2>     (%)  =  27.6697
 Diffusion constant           (Bohr^2)  = 5.1286E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2413.592104698761
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3187.492797700643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3961.393490702525
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.238949763841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.471418766868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 294

 Acceptance ratio <level 1>        (%)  =  70.0525
 Acceptance ratio <levels 1-2>     (%)  =  27.4014
 Diffusion constant           (Bohr^2)  = 5.0307E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2432.602311545328
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2437.280474035453
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2441.958636525577
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.309689403522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.752220528865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 295

 Acceptance ratio <level 1>        (%)  =  69.9735
 Acceptance ratio <levels 1-2>     (%)  =  27.4693
 Diffusion constant           (Bohr^2)  = 4.4696E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2389.770292049406
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2523.652688398223
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2657.535084747041
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.722478814672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.898778600495
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 296

 Acceptance ratio <level 1>        (%)  =  70.1423
 Acceptance ratio <levels 1-2>     (%)  =  27.6009
 Diffusion constant           (Bohr^2)  = 5.7493E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2426.997432358312
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2469.937435430379
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2512.877438502444
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.683952266030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.162514044316
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 297

 Acceptance ratio <level 1>        (%)  =  70.1618
 Acceptance ratio <levels 1-2>     (%)  =  27.4186
 Diffusion constant           (Bohr^2)  = 5.2617E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2418.973197941556
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3022.174214411168
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3625.375230880780
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.662207147347
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.172861671896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 298

 Acceptance ratio <level 1>        (%)  =  69.9698
 Acceptance ratio <levels 1-2>     (%)  =  27.3028
 Diffusion constant           (Bohr^2)  = 5.2751E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2417.259753012214
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2467.958187509050
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2518.656622005886
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.131764206665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.128619886163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 299

 Acceptance ratio <level 1>        (%)  =  70.0233
 Acceptance ratio <levels 1-2>     (%)  =  27.5014
 Diffusion constant           (Bohr^2)  = 5.8174E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2455.280324917889
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2589.824725088548
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2724.369125259208
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.202617135321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.186908311054
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 300

 Acceptance ratio <level 1>        (%)  =  70.1990
 Acceptance ratio <levels 1-2>     (%)  =  27.4544
 Diffusion constant           (Bohr^2)  = 5.2574E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2437.488337562068
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2404.684741054416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2371.881144546765
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.109376536943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.046509293083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 301

 Acceptance ratio <level 1>        (%)  =  70.0911
 Acceptance ratio <levels 1-2>     (%)  =  27.3837
 Diffusion constant           (Bohr^2)  = 5.3929E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.834767837054
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2500.419622231171
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2527.004476625288
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.977087676767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.170986525518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 302

 Acceptance ratio <level 1>        (%)  =  70.1535
 Acceptance ratio <levels 1-2>     (%)  =  27.4195
 Diffusion constant           (Bohr^2)  = 5.3474E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2440.384401942139
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2473.183541350949
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2505.982680759759
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.472292402895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.121943180977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 303

 Acceptance ratio <level 1>        (%)  =  70.0623
 Acceptance ratio <levels 1-2>     (%)  =  27.2103
 Diffusion constant           (Bohr^2)  = 5.5922E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2448.223305102849
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2528.512817169040
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2608.802329235230
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.382758324976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.366473546884
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 304

 Acceptance ratio <level 1>        (%)  =  70.1228
 Acceptance ratio <levels 1-2>     (%)  =  27.1982
 Diffusion constant           (Bohr^2)  = 5.3698E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2412.445528798108
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2510.604110315553
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2608.762691832998
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.809456870147
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.516079283842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 305

 Acceptance ratio <level 1>        (%)  =  70.0963
 Acceptance ratio <levels 1-2>     (%)  =  27.2819
 Diffusion constant           (Bohr^2)  = 5.0427E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2445.165706768711
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.759459823332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2310.353212877953
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.366189427301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.627923874175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 306

 Acceptance ratio <level 1>        (%)  =  70.0716
 Acceptance ratio <levels 1-2>     (%)  =  27.3210
 Diffusion constant           (Bohr^2)  = 5.5779E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2420.630167274794
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2560.811786220854
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2700.993405166914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.970498603591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.673798790173
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 307

 Acceptance ratio <level 1>        (%)  =  70.1921
 Acceptance ratio <levels 1-2>     (%)  =  27.3279
 Diffusion constant           (Bohr^2)  = 5.6166E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2410.989914112846
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2543.408371829803
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2675.826829546761
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.236289908793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.580274176699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 308

 Acceptance ratio <level 1>        (%)  =  70.2618
 Acceptance ratio <levels 1-2>     (%)  =  27.2680
 Diffusion constant           (Bohr^2)  = 5.3226E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2438.292278613941
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2518.564772705861
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2598.837266797781
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.816308703978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.424282628544
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 309

 Acceptance ratio <level 1>        (%)  =  70.0651
 Acceptance ratio <levels 1-2>     (%)  =  27.2391
 Diffusion constant           (Bohr^2)  = 4.8658E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2472.307276071824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2444.564291366836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2416.821306661850
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.674979189537
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.787774875601
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 310

 Acceptance ratio <level 1>        (%)  =  70.2083
 Acceptance ratio <levels 1-2>     (%)  =  27.1698
 Diffusion constant           (Bohr^2)  = 5.3466E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2467.730839612401
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2428.649405663332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2389.567971714263
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.143420183484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.557128585651
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 311

 Acceptance ratio <level 1>        (%)  =  70.0702
 Acceptance ratio <levels 1-2>     (%)  =  27.0861
 Diffusion constant           (Bohr^2)  = 4.9218E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2458.047645367825
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2446.914333107326
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2435.781020846825
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.409339281164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.712061480850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 312

 Acceptance ratio <level 1>        (%)  =  69.8517
 Acceptance ratio <levels 1-2>     (%)  =  27.0173
 Diffusion constant           (Bohr^2)  = 5.5004E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2467.885697350830
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2590.847397425423
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2713.809097500018
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.845820827154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.751178473734
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 313

 Acceptance ratio <level 1>        (%)  =  69.9744
 Acceptance ratio <levels 1-2>     (%)  =  26.7899
 Diffusion constant           (Bohr^2)  = 5.1785E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2451.169679907907
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2634.466821716885
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2817.763963525863
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.206439216226
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.857311614101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 314

 Acceptance ratio <level 1>        (%)  =  70.0298
 Acceptance ratio <levels 1-2>     (%)  =  27.1350
 Diffusion constant           (Bohr^2)  = 4.9505E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2448.081795771002
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2413.717810359617
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2379.353824948232
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.169582934593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.955644112617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 315

 Acceptance ratio <level 1>        (%)  =  70.0033
 Acceptance ratio <levels 1-2>     (%)  =  27.0261
 Diffusion constant           (Bohr^2)  = 4.6798E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2495.682359701597
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2418.421052936270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2341.159746170943
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         237.349752386193
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.823533540044
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 316

 Acceptance ratio <level 1>        (%)  =  69.9293
 Acceptance ratio <levels 1-2>     (%)  =  27.1708
 Diffusion constant           (Bohr^2)  = 5.4748E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2462.240491584607
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2631.273102687779
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2800.305713790952
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.659230503205
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.891542365369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 317

 Acceptance ratio <level 1>        (%)  =  70.2590
 Acceptance ratio <levels 1-2>     (%)  =  26.9406
 Diffusion constant           (Bohr^2)  = 5.4536E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2476.811121795773
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2545.866384791625
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2614.921647787476
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.883088480884
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.056673199412
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 318

 Acceptance ratio <level 1>        (%)  =  69.9730
 Acceptance ratio <levels 1-2>     (%)  =  27.1963
 Diffusion constant           (Bohr^2)  = 4.7331E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2484.943920256183
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2567.792774102376
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2650.641627948569
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         239.510635906595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.916369378307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 319

 Acceptance ratio <level 1>        (%)  =  69.9242
 Acceptance ratio <levels 1-2>     (%)  =  26.9364
 Diffusion constant           (Bohr^2)  = 5.0083E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2479.789265257322
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2497.695854508105
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2515.602443758887
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         239.106009718657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.968102564815
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 320

 Acceptance ratio <level 1>        (%)  =  69.8103
 Acceptance ratio <levels 1-2>     (%)  =  26.9113
 Diffusion constant           (Bohr^2)  = 4.9420E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2505.800058021134
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2715.436286911722
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2925.072515802311
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         239.556929584836
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.026511042828
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 321

 Acceptance ratio <level 1>        (%)  =  70.0084
 Acceptance ratio <levels 1-2>     (%)  =  26.9103
 Diffusion constant           (Bohr^2)  = 5.3198E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2499.247269211373
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2597.208164667915
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2695.169060124455
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         238.493253995115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.261335336257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 322

 Acceptance ratio <level 1>        (%)  =  70.0335
 Acceptance ratio <levels 1-2>     (%)  =  26.9103
 Diffusion constant           (Bohr^2)  = 5.3828E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2517.419594682853
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2411.251224521280
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2305.082854359706
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         239.720599985359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.345885058228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 323

 Acceptance ratio <level 1>        (%)  =  69.7005
 Acceptance ratio <levels 1-2>     (%)  =  26.8294
 Diffusion constant           (Bohr^2)  = 5.0941E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2467.101413505013
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2476.695457156463
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2486.289500807914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         240.467751175868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.242591077085
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 324

 Acceptance ratio <level 1>        (%)  =  69.7201
 Acceptance ratio <levels 1-2>     (%)  =  26.7085
 Diffusion constant           (Bohr^2)  = 4.6915E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2496.550241138454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2728.397876896095
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2960.245512653735
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         238.748062429238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.405792380480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 325

 Acceptance ratio <level 1>        (%)  =  69.8024
 Acceptance ratio <levels 1-2>     (%)  =  26.7150
 Diffusion constant           (Bohr^2)  = 5.0534E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2483.123920466587
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2530.656606463449
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2578.189292460311
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         239.569165285746
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.262142552164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 326

 Acceptance ratio <level 1>        (%)  =  69.7456
 Acceptance ratio <levels 1-2>     (%)  =  26.8299
 Diffusion constant           (Bohr^2)  = 4.6262E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2481.633782784761
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2584.972331296243
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2688.310879807726
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         239.585661276146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.030258977097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 327

 Acceptance ratio <level 1>        (%)  =  69.9075
 Acceptance ratio <levels 1-2>     (%)  =  26.8411
 Diffusion constant           (Bohr^2)  = 5.0993E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2538.653574142332
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2573.091155838488
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2607.528737534643
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         241.790530071590
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.058593102460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 328

 Acceptance ratio <level 1>        (%)  =  69.8568
 Acceptance ratio <levels 1-2>     (%)  =  26.8099
 Diffusion constant           (Bohr^2)  = 4.9104E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2516.057920870547
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2414.026647275117
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2311.995373679687
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         240.098380997040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.257035708074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 329

 Acceptance ratio <level 1>        (%)  =  69.8061
 Acceptance ratio <levels 1-2>     (%)  =  26.7429
 Diffusion constant           (Bohr^2)  = 4.9597E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2549.306928159654
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2464.591223696434
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2379.875519233215
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         241.696132714335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.167523694101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 330

 Acceptance ratio <level 1>        (%)  =  69.8377
 Acceptance ratio <levels 1-2>     (%)  =  26.5853
 Diffusion constant           (Bohr^2)  = 5.1659E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2542.908565803715
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2575.305772704705
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2607.702979605696
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         242.349915560692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.375893826469
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 331

 Acceptance ratio <level 1>        (%)  =  69.9447
 Acceptance ratio <levels 1-2>     (%)  =  26.6081
 Diffusion constant           (Bohr^2)  = 4.9069E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2504.145916543459
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2446.736542738698
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2389.327168933937
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         242.046902660118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.299544376656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 332

 Acceptance ratio <level 1>        (%)  =  69.7210
 Acceptance ratio <levels 1-2>     (%)  =  26.5448
 Diffusion constant           (Bohr^2)  = 4.6598E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2490.529001185121
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2511.818733213782
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2533.108465242443
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         241.889131745921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.173313696757
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 333

 Acceptance ratio <level 1>        (%)  =  69.8614
 Acceptance ratio <levels 1-2>     (%)  =  26.6127
 Diffusion constant           (Bohr^2)  = 5.4259E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2519.058526384993
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2463.215573170885
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2407.372619956779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         243.225323143372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.452007403581
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 334

 Acceptance ratio <level 1>        (%)  =  69.9656
 Acceptance ratio <levels 1-2>     (%)  =  26.6216
 Diffusion constant           (Bohr^2)  = 4.2871E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2515.232975664401
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2526.237910678138
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2537.242845691874
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         242.532558923565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.335292444297
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 335

 Acceptance ratio <level 1>        (%)  =  69.7591
 Acceptance ratio <levels 1-2>     (%)  =  26.5918
 Diffusion constant           (Bohr^2)  = 4.9936E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2516.450849587332
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2474.641121439640
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2432.831393291949
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         243.579227434330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.037401314273
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 336

 Acceptance ratio <level 1>        (%)  =  69.7298
 Acceptance ratio <levels 1-2>     (%)  =  26.5304
 Diffusion constant           (Bohr^2)  = 4.9191E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2566.827172397545
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2496.706620158408
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2426.586067919271
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         243.393582079931
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.355070313224
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 337

 Acceptance ratio <level 1>        (%)  =  69.8675
 Acceptance ratio <levels 1-2>     (%)  =  26.5048
 Diffusion constant           (Bohr^2)  = 5.0027E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2550.858028155528
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2527.564738393674
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2504.271448631820
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         242.762176317053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.716752639812
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 338

 Acceptance ratio <level 1>        (%)  =  69.7252
 Acceptance ratio <levels 1-2>     (%)  =  26.5034
 Diffusion constant           (Bohr^2)  = 5.0292E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2576.104803706180
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2612.817473213651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2649.530142721122
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         244.680794634885
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.405104976395
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 339

 Acceptance ratio <level 1>        (%)  =  69.7782
 Acceptance ratio <levels 1-2>     (%)  =  26.4923
 Diffusion constant           (Bohr^2)  = 5.0529E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2525.770151786054
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2683.324040211428
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2840.877928636803
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         242.971555480871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.389608654125
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 340

 Acceptance ratio <level 1>        (%)  =  69.7326
 Acceptance ratio <levels 1-2>     (%)  =  26.4593
 Diffusion constant           (Bohr^2)  = 4.6143E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2520.700183631540
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2515.032715467427
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2509.365247303314
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         243.081024148814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.556726545365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 341

 Acceptance ratio <level 1>        (%)  =  69.7056
 Acceptance ratio <levels 1-2>     (%)  =  26.4044
 Diffusion constant           (Bohr^2)  = 4.4770E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2518.661708027265
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2674.282800181041
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2829.903892334816
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         244.047023311943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.543879214782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 342

 Acceptance ratio <level 1>        (%)  =  69.5406
 Acceptance ratio <levels 1-2>     (%)  =  26.4295
 Diffusion constant           (Bohr^2)  = 4.2719E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2548.149558761329
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2551.086565482427
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2554.023572203527
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         244.884677547180
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.688806172500
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 343

 Acceptance ratio <level 1>        (%)  =  69.7173
 Acceptance ratio <levels 1-2>     (%)  =  26.4453
 Diffusion constant           (Bohr^2)  = 5.1070E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2583.263655938422
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2616.205818332667
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2649.147980726912
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         246.917965536597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.667478703241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 344

 Acceptance ratio <level 1>        (%)  =  69.5615
 Acceptance ratio <levels 1-2>     (%)  =  26.2105
 Diffusion constant           (Bohr^2)  = 5.0542E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2604.609516581296
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2540.042573656876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2475.475630732456
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         247.223365716379
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.483625447501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 345

 Acceptance ratio <level 1>        (%)  =  69.6554
 Acceptance ratio <levels 1-2>     (%)  =  26.5220
 Diffusion constant           (Bohr^2)  = 4.5122E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2591.010918586285
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2749.286416324982
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2907.561914063680
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         246.621124371770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.575247024536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 346

 Acceptance ratio <level 1>        (%)  =  69.8210
 Acceptance ratio <levels 1-2>     (%)  =  26.4644
 Diffusion constant           (Bohr^2)  = 4.6368E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2556.569400204042
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2512.151992981098
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2467.734585758157
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         244.673826126386
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.655414128219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 347

 Acceptance ratio <level 1>        (%)  =  69.7377
 Acceptance ratio <levels 1-2>     (%)  =  26.4030
 Diffusion constant           (Bohr^2)  = 4.7917E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2570.929793678687
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2489.721797599202
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2408.513801519716
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         246.435156957609
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.652918962060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 348

 Acceptance ratio <level 1>        (%)  =  69.5940
 Acceptance ratio <levels 1-2>     (%)  =  26.2691
 Diffusion constant           (Bohr^2)  = 4.9980E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2548.898974345386
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2790.962292287251
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3033.025610229117
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         244.389034378649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.577781539218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 349

 Acceptance ratio <level 1>        (%)  =  69.6443
 Acceptance ratio <levels 1-2>     (%)  =  26.3109
 Diffusion constant           (Bohr^2)  = 4.8693E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2572.881139429137
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2635.126166017225
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2697.371192605312
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         244.977968605709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.607772414892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 350

 Acceptance ratio <level 1>        (%)  =  69.6563
 Acceptance ratio <levels 1-2>     (%)  =  26.2444
 Diffusion constant           (Bohr^2)  = 4.4943E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2589.141225059786
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2572.482721317268
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2555.824217574749
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         246.737588565322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.879307718183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 351

 Acceptance ratio <level 1>        (%)  =  69.5698
 Acceptance ratio <levels 1-2>     (%)  =  26.0779
 Diffusion constant           (Bohr^2)  = 5.0200E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2583.499424345388
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2648.496958993611
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2713.494493641834
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         247.825681942330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.938565165696
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 352

 Acceptance ratio <level 1>        (%)  =  69.6563
 Acceptance ratio <levels 1-2>     (%)  =  26.2677
 Diffusion constant           (Bohr^2)  = 4.7108E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2572.091189657995
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2629.335866181422
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2686.580542704849
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         246.336704288993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.939366556434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 353

 Acceptance ratio <level 1>        (%)  =  69.5787
 Acceptance ratio <levels 1-2>     (%)  =  26.2226
 Diffusion constant           (Bohr^2)  = 4.2280E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2558.947849565106
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2579.853694710802
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2600.759539856499
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         247.137345083168
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.855700584714
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 354

 Acceptance ratio <level 1>        (%)  =  69.5443
 Acceptance ratio <levels 1-2>     (%)  =  26.3644
 Diffusion constant           (Bohr^2)  = 4.8480E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2549.309712302134
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2699.927766245441
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2850.545820188748
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         248.319297256629
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.752323617066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 355

 Acceptance ratio <level 1>        (%)  =  69.6238
 Acceptance ratio <levels 1-2>     (%)  =  26.2328
 Diffusion constant           (Bohr^2)  = 4.9377E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2552.923905935530
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2570.978012356939
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2589.032118778349
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         247.177120256866
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.888900235707
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 356

 Acceptance ratio <level 1>        (%)  =  69.5512
 Acceptance ratio <levels 1-2>     (%)  =  26.1384
 Diffusion constant           (Bohr^2)  = 4.7063E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2542.538696093675
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2699.414430290900
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2856.290164488124
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         248.454731389586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.935656200792
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 357

 Acceptance ratio <level 1>        (%)  =  69.7321
 Acceptance ratio <levels 1-2>     (%)  =  26.1291
 Diffusion constant           (Bohr^2)  = 4.5071E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2559.615004432535
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2548.687512675504
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2537.760020918473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         248.376009370311
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.826128109556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 358

 Acceptance ratio <level 1>        (%)  =  69.6722
 Acceptance ratio <levels 1-2>     (%)  =  26.2161
 Diffusion constant           (Bohr^2)  = 4.2875E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2582.102526773000
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2598.304809715522
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2614.507092658043
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         247.376990408781
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.882092387818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 359

 Acceptance ratio <level 1>        (%)  =  69.4847
 Acceptance ratio <levels 1-2>     (%)  =  26.0193
 Diffusion constant           (Bohr^2)  = 4.5145E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2545.463237266827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2555.909493500770
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2566.355749734713
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         247.757970343541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.216979654451
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 360

 Acceptance ratio <level 1>        (%)  =  69.4982
 Acceptance ratio <levels 1-2>     (%)  =  26.0417
 Diffusion constant           (Bohr^2)  = 4.5962E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2617.800772874396
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2567.222557923991
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2516.644342973585
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         248.959976856867
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.161762380172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 361

 Acceptance ratio <level 1>        (%)  =  69.4657
 Acceptance ratio <levels 1-2>     (%)  =  26.1765
 Diffusion constant           (Bohr^2)  = 4.3170E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2624.290240557244
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2586.235254866858
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2548.180269176472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         249.958036258252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.216665208628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 362

 Acceptance ratio <level 1>        (%)  =  69.5485
 Acceptance ratio <levels 1-2>     (%)  =  26.1133
 Diffusion constant           (Bohr^2)  = 5.2214E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2631.665064161943
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2562.259503110763
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2492.853942059582
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         250.619835046628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.120652383224
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 363

 Acceptance ratio <level 1>        (%)  =  69.4824
 Acceptance ratio <levels 1-2>     (%)  =  25.9993
 Diffusion constant           (Bohr^2)  = 4.7900E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2586.297693467603
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2553.433066088796
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2520.568438709989
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         252.064757697072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.932174307166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 364

 Acceptance ratio <level 1>        (%)  =  69.5354
 Acceptance ratio <levels 1-2>     (%)  =  26.0961
 Diffusion constant           (Bohr^2)  = 3.9129E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2597.470391065515
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2741.786241983995
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2886.102092902474
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         250.766252875947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.230557346110
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 365

 Acceptance ratio <level 1>        (%)  =  69.3922
 Acceptance ratio <levels 1-2>     (%)  =  26.0319
 Diffusion constant           (Bohr^2)  = 4.3501E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2573.653099764398
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2500.120444512838
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2426.587789261278
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         247.961693036340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.167260487403
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 366

 Acceptance ratio <level 1>        (%)  =  69.4085
 Acceptance ratio <levels 1-2>     (%)  =  25.9817
 Diffusion constant           (Bohr^2)  = 4.7671E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2594.374324779939
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2579.472972248954
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2564.571619717970
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         248.825781500029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.061386907551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 367

 Acceptance ratio <level 1>        (%)  =  69.3248
 Acceptance ratio <levels 1-2>     (%)  =  25.9747
 Diffusion constant           (Bohr^2)  = 4.7379E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2589.519563136073
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2744.229895538406
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2898.940227940738
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         250.686590867948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.195989314304
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 368

 Acceptance ratio <level 1>        (%)  =  69.4936
 Acceptance ratio <levels 1-2>     (%)  =  25.9240
 Diffusion constant           (Bohr^2)  = 4.5346E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2610.068942187868
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2597.021397723088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2583.973853258307
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         250.855064667382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.102055170687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 369

 Acceptance ratio <level 1>        (%)  =  69.4252
 Acceptance ratio <levels 1-2>     (%)  =  25.7887
 Diffusion constant           (Bohr^2)  = 4.7931E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2587.499420177156
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2723.528074480381
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2859.556728783607
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         249.298278137287
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.237919507405
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 370

 Acceptance ratio <level 1>        (%)  =  69.5954
 Acceptance ratio <levels 1-2>     (%)  =  25.8250
 Diffusion constant           (Bohr^2)  = 4.3485E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2596.492297999971
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2721.690565286877
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2846.888832573783
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         250.591839347585
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.391576315196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 371

 Acceptance ratio <level 1>        (%)  =  69.8321
 Acceptance ratio <levels 1-2>     (%)  =  25.8491
 Diffusion constant           (Bohr^2)  = 4.4846E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2637.507105564746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2675.658167390518
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2713.809229216290
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         253.406751870548
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.212963413327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 372

 Acceptance ratio <level 1>        (%)  =  69.5345
 Acceptance ratio <levels 1-2>     (%)  =  25.8133
 Diffusion constant           (Bohr^2)  = 4.2479E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2653.126881295092
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2546.675417029506
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2440.223952763919
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         254.115971611460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.339813097498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 373

 Acceptance ratio <level 1>        (%)  =  69.3220
 Acceptance ratio <levels 1-2>     (%)  =  25.7101
 Diffusion constant           (Bohr^2)  = 4.4603E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2637.258749510007
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2705.401132456345
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2773.543515402683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         252.845245459015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.144664400625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 374

 Acceptance ratio <level 1>        (%)  =  69.5512
 Acceptance ratio <levels 1-2>     (%)  =  25.8198
 Diffusion constant           (Bohr^2)  = 5.1002E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2649.685061791102
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2580.281286043629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2510.877510296155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         252.416943321420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.562502723179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 375

 Acceptance ratio <level 1>        (%)  =  69.2132
 Acceptance ratio <levels 1-2>     (%)  =  25.7919
 Diffusion constant           (Bohr^2)  = 4.3416E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2612.019727059304
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2605.370954907109
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2598.722182754913
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         252.138098003295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.337733496432
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 376

 Acceptance ratio <level 1>        (%)  =  69.3992
 Acceptance ratio <levels 1-2>     (%)  =  25.7924
 Diffusion constant           (Bohr^2)  = 4.3236E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2659.214000035632
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2667.744368832391
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2676.274737629149
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         255.644790429760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.383758411259
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 377

 Acceptance ratio <level 1>        (%)  =  69.6982
 Acceptance ratio <levels 1-2>     (%)  =  25.8147
 Diffusion constant           (Bohr^2)  = 4.4678E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2679.311274380713
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2542.224119916591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2405.136965452469
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         256.127196800677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.479493754419
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 378

 Acceptance ratio <level 1>        (%)  =  69.6526
 Acceptance ratio <levels 1-2>     (%)  =  25.7650
 Diffusion constant           (Bohr^2)  = 4.3524E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2697.303076726998
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2622.120317484647
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2546.937558242297
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         257.238293542928
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.494783810317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 379

 Acceptance ratio <level 1>        (%)  =  69.5764
 Acceptance ratio <levels 1-2>     (%)  =  25.7366
 Diffusion constant           (Bohr^2)  = 4.4878E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2708.328887605154
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2679.046594786715
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2649.764301968277
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         257.178851890325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.159163106068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 380

 Acceptance ratio <level 1>        (%)  =  69.5168
 Acceptance ratio <levels 1-2>     (%)  =  25.5929
 Diffusion constant           (Bohr^2)  = 4.3233E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2717.609853044582
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2590.985269145105
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2464.360685245628
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         256.024191065791
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.085333067909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 381

 Acceptance ratio <level 1>        (%)  =  69.5819
 Acceptance ratio <levels 1-2>     (%)  =  25.6464
 Diffusion constant           (Bohr^2)  = 5.1288E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2685.610816543159
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2979.028211743558
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3272.445606943957
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         255.815514210622
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.096588619959
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 382

 Acceptance ratio <level 1>        (%)  =  69.5517
 Acceptance ratio <levels 1-2>     (%)  =  25.7715
 Diffusion constant           (Bohr^2)  = 3.8008E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2734.028155535502
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2699.545546238832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2665.062936942161
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         257.234408629046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.262816692260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 383

 Acceptance ratio <level 1>        (%)  =  69.4499
 Acceptance ratio <levels 1-2>     (%)  =  25.7161
 Diffusion constant           (Bohr^2)  = 4.4639E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2655.303557812981
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2621.539497448866
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2587.775437084751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         254.163297841554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.328196040566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 384

 Acceptance ratio <level 1>        (%)  =  69.2601
 Acceptance ratio <levels 1-2>     (%)  =  25.7487
 Diffusion constant           (Bohr^2)  = 4.6876E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2683.706194859807
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2596.111711230002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2508.517227600198
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         256.629845824460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.498091374235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 385

 Acceptance ratio <level 1>        (%)  =  69.4610
 Acceptance ratio <levels 1-2>     (%)  =  25.5915
 Diffusion constant           (Bohr^2)  = 4.2620E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2673.117287803419
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2676.091414127976
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2679.065540452534
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         255.738853832003
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.343678662634
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 386

 Acceptance ratio <level 1>        (%)  =  69.4378
 Acceptance ratio <levels 1-2>     (%)  =  25.7682
 Diffusion constant           (Bohr^2)  = 4.0811E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2636.128990043765
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2623.440156417684
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2610.751322791602
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         255.215637702409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.371768541327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 387

 Acceptance ratio <level 1>        (%)  =  69.1504
 Acceptance ratio <levels 1-2>     (%)  =  25.4464
 Diffusion constant           (Bohr^2)  = 4.3153E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2674.203693635920
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2813.638369994696
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2953.073046353473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         257.451270454465
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.613854448550
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 388

 Acceptance ratio <level 1>        (%)  =  69.4406
 Acceptance ratio <levels 1-2>     (%)  =  25.5618
 Diffusion constant           (Bohr^2)  = 4.3405E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2642.228166605858
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3011.758158831460
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3381.288151057061
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         255.057112636639
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.262351828013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 389

 Acceptance ratio <level 1>        (%)  =  69.3066
 Acceptance ratio <levels 1-2>     (%)  =  25.5380
 Diffusion constant           (Bohr^2)  = 4.6596E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2653.627114880901
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2558.112960039062
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2462.598805197223
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         253.700325651323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.349910515834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 390

 Acceptance ratio <level 1>        (%)  =  69.2685
 Acceptance ratio <levels 1-2>     (%)  =  25.5985
 Diffusion constant           (Bohr^2)  = 4.1345E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2686.443923581557
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2849.627131473239
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3012.810339364921
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         253.996259942761
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.440961132746
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 391

 Acceptance ratio <level 1>        (%)  =  69.2020
 Acceptance ratio <levels 1-2>     (%)  =  25.5659
 Diffusion constant           (Bohr^2)  = 4.4343E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2662.201953769992
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2618.536211837403
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2574.870469904815
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         256.807691267501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.622510487101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 392

 Acceptance ratio <level 1>        (%)  =  69.5987
 Acceptance ratio <levels 1-2>     (%)  =  25.6217
 Diffusion constant           (Bohr^2)  = 4.1773E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2695.090251703936
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2705.654392108130
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2716.218532512324
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         258.312201706031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.617053713007
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 393

 Acceptance ratio <level 1>        (%)  =  69.2629
 Acceptance ratio <levels 1-2>     (%)  =  25.5120
 Diffusion constant           (Bohr^2)  = 4.1303E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2664.738958541864
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2740.284677022115
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2815.830395502368
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         258.942038615713
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.533705207912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 394

 Acceptance ratio <level 1>        (%)  =  69.4666
 Acceptance ratio <levels 1-2>     (%)  =  25.5497
 Diffusion constant           (Bohr^2)  = 5.0353E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2671.369333122173
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2744.662448456597
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2817.955563791019
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         256.897227526985
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.753555383053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 395

 Acceptance ratio <level 1>        (%)  =  69.2546
 Acceptance ratio <levels 1-2>     (%)  =  25.4185
 Diffusion constant           (Bohr^2)  = 4.3094E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2642.567523795065
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2657.807118698133
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2673.046713601201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         257.454062364053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.720293341955
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 396

 Acceptance ratio <level 1>        (%)  =  69.3262
 Acceptance ratio <levels 1-2>     (%)  =  25.5539
 Diffusion constant           (Bohr^2)  = 4.7463E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2614.634456036250
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2656.520911927832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2698.407367819412
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         256.325928812364
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.039776307838
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 397

 Acceptance ratio <level 1>        (%)  =  69.2020
 Acceptance ratio <levels 1-2>     (%)  =  25.3371
 Diffusion constant           (Bohr^2)  = 4.3530E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2640.623627750596
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2653.652124405124
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2666.680621059651
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         256.700467846898
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.043612312133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 398

 Acceptance ratio <level 1>        (%)  =  69.4722
 Acceptance ratio <levels 1-2>     (%)  =  25.4971
 Diffusion constant           (Bohr^2)  = 4.2281E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2626.551166611279
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2730.314492169833
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2834.077817728386
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         257.868234883503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.924826866369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 399

 Acceptance ratio <level 1>        (%)  =  69.3792
 Acceptance ratio <levels 1-2>     (%)  =  25.5371
 Diffusion constant           (Bohr^2)  = 4.2809E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2652.885099560894
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2897.633186158223
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3142.381272755552
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         258.084257139375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.904173933528
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 400

 Acceptance ratio <level 1>        (%)  =  69.2104
 Acceptance ratio <levels 1-2>     (%)  =  25.2790
 Diffusion constant           (Bohr^2)  = 4.6612E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2694.534358460007
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2737.852552420773
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2781.170746381538
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         258.465610400111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.846201112005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 401

 Acceptance ratio <level 1>        (%)  =  69.2415
 Acceptance ratio <levels 1-2>     (%)  =  25.4660
 Diffusion constant           (Bohr^2)  = 4.9395E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2704.374799168612
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2627.581874765115
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2550.788950361616
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.727582714767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.636443059428
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 402

 Acceptance ratio <level 1>        (%)  =  69.2415
 Acceptance ratio <levels 1-2>     (%)  =  25.1079
 Diffusion constant           (Bohr^2)  = 4.3287E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2728.198074530125
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2638.336573857207
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2548.475073184290
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.029496760662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.683174330748
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 403

 Acceptance ratio <level 1>        (%)  =  69.1657
 Acceptance ratio <levels 1-2>     (%)  =  25.2860
 Diffusion constant           (Bohr^2)  = 4.3284E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2728.270866784516
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2884.602185022313
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3040.933503260109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         261.627576007909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.816232889561
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 404

 Acceptance ratio <level 1>        (%)  =  69.4429
 Acceptance ratio <levels 1-2>     (%)  =  25.3516
 Diffusion constant           (Bohr^2)  = 4.9083E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2696.626591038944
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2647.449230622145
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2598.271870205345
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         259.740702912141
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.869886092512
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 405

 Acceptance ratio <level 1>        (%)  =  69.3104
 Acceptance ratio <levels 1-2>     (%)  =  25.2651
 Diffusion constant           (Bohr^2)  = 4.6091E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2722.768402880796
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2696.361398036409
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2669.954393192023
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         261.368686212558
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.701213699157
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 406

 Acceptance ratio <level 1>        (%)  =  69.1588
 Acceptance ratio <levels 1-2>     (%)  =  25.1600
 Diffusion constant           (Bohr^2)  = 4.8686E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2665.842761474374
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2793.560978744651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2921.279196014930
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.260565935268
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.908968861981
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 407

 Acceptance ratio <level 1>        (%)  =  69.1657
 Acceptance ratio <levels 1-2>     (%)  =  25.1618
 Diffusion constant           (Bohr^2)  = 4.5167E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2679.980388524792
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2645.799970550524
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2611.619552576257
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.365775037053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.031052547063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 408

 Acceptance ratio <level 1>        (%)  =  69.3527
 Acceptance ratio <levels 1-2>     (%)  =  25.1451
 Diffusion constant           (Bohr^2)  = 4.3347E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2658.639361079353
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2746.533603153733
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2834.427845228112
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.463349055089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.919561518385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 409

 Acceptance ratio <level 1>        (%)  =  69.0899
 Acceptance ratio <levels 1-2>     (%)  =  25.3218
 Diffusion constant           (Bohr^2)  = 4.3790E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2680.544458665891
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2741.699684161850
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2802.854909657809
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         261.189634614753
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.081582691192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 410

 Acceptance ratio <level 1>        (%)  =  69.2471
 Acceptance ratio <levels 1-2>     (%)  =  25.0679
 Diffusion constant           (Bohr^2)  = 4.4400E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2675.275568387851
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2666.348745962965
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2657.421923538080
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.279211698795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.878670317245
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 411

 Acceptance ratio <level 1>        (%)  =  69.3248
 Acceptance ratio <levels 1-2>     (%)  =  25.0865
 Diffusion constant           (Bohr^2)  = 4.5460E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2719.793551042115
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2673.314023616270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2626.834496190426
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         259.996890584035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.039424190977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 412

 Acceptance ratio <level 1>        (%)  =  69.1290
 Acceptance ratio <levels 1-2>     (%)  =  25.2172
 Diffusion constant           (Bohr^2)  = 4.5313E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2694.256676761492
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2685.512436730464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2676.768196699436
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.493611073318
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.146443003354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 413

 Acceptance ratio <level 1>        (%)  =  69.2880
 Acceptance ratio <levels 1-2>     (%)  =  25.1125
 Diffusion constant           (Bohr^2)  = 4.3995E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2703.001040010551
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2770.557150148052
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2838.113260285554
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.912746800323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.918376338020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 414

 Acceptance ratio <level 1>        (%)  =  69.2322
 Acceptance ratio <levels 1-2>     (%)  =  25.2018
 Diffusion constant           (Bohr^2)  = 4.2370E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2676.947428444903
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2715.808095047229
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2754.668761649555
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.928157133475
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.982321429185
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 415

 Acceptance ratio <level 1>        (%)  =  69.1769
 Acceptance ratio <levels 1-2>     (%)  =  25.1665
 Diffusion constant           (Bohr^2)  = 4.1529E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2707.716266380030
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2595.079726016565
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2482.443185653100
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         261.833701557223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.137930415772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 416

 Acceptance ratio <level 1>        (%)  =  69.0313
 Acceptance ratio <levels 1-2>     (%)  =  25.0093
 Diffusion constant           (Bohr^2)  = 4.5994E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2730.746748116838
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2661.846931657567
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2592.947115198294
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         260.544461529957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.260353634095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 417

 Acceptance ratio <level 1>        (%)  =  69.0527
 Acceptance ratio <levels 1-2>     (%)  =  25.0214
 Diffusion constant           (Bohr^2)  = 4.7133E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2736.918260993290
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2679.983790953082
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2623.049320912875
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         262.588256289057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.207669026835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 418

 Acceptance ratio <level 1>        (%)  =  69.1802
 Acceptance ratio <levels 1-2>     (%)  =  25.1707
 Diffusion constant           (Bohr^2)  = 4.0988E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2747.103081782540
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2801.659137475405
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2856.215193168272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         262.862637046737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.484757134848
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 419

 Acceptance ratio <level 1>        (%)  =  68.9104
 Acceptance ratio <levels 1-2>     (%)  =  24.9842
 Diffusion constant           (Bohr^2)  = 4.3548E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2721.858893118676
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2593.049811970132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2464.240730821588
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         262.563600369497
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.414664530006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 420

 Acceptance ratio <level 1>        (%)  =  68.9653
 Acceptance ratio <levels 1-2>     (%)  =  24.9605
 Diffusion constant           (Bohr^2)  = 5.0601E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2722.508426483649
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2723.160888114393
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2723.813349745136
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         262.516678487886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.227311233281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 421

 Acceptance ratio <level 1>        (%)  =  69.0755
 Acceptance ratio <levels 1-2>     (%)  =  24.9256
 Diffusion constant           (Bohr^2)  = 4.7467E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2719.114007446832
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2678.720817066576
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2638.327626686321
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         262.325758759085
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.257717324399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 422

 Acceptance ratio <level 1>        (%)  =  69.0318
 Acceptance ratio <levels 1-2>     (%)  =  25.0898
 Diffusion constant           (Bohr^2)  = 4.4346E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2720.987603124676
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2654.097914686925
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2587.208226249175
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         262.889441783222
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.333674344655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 423

 Acceptance ratio <level 1>        (%)  =  69.1616
 Acceptance ratio <levels 1-2>     (%)  =  25.0353
 Diffusion constant           (Bohr^2)  = 4.1669E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2716.368914723014
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2713.498153127013
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2710.627391531012
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         263.781689501638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.387334000674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 424

 Acceptance ratio <level 1>        (%)  =  69.1862
 Acceptance ratio <levels 1-2>     (%)  =  25.0414
 Diffusion constant           (Bohr^2)  = 4.0605E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2674.128260351522
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2755.453279154658
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2836.778297957793
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         263.725942688305
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.290609140456
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 425

 Acceptance ratio <level 1>        (%)  =  69.2341
 Acceptance ratio <levels 1-2>     (%)  =  24.8172
 Diffusion constant           (Bohr^2)  = 4.5275E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2738.927946583778
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2696.538696829032
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2654.149447074285
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         264.430950869769
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.321870362841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 426

 Acceptance ratio <level 1>        (%)  =  68.9574
 Acceptance ratio <levels 1-2>     (%)  =  24.7866
 Diffusion constant           (Bohr^2)  = 4.1670E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2734.877664701957
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2690.769740251942
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2646.661815801926
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         263.425770558515
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.166224460980
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 427

 Acceptance ratio <level 1>        (%)  =  69.0848
 Acceptance ratio <levels 1-2>     (%)  =  24.8633
 Diffusion constant           (Bohr^2)  = 4.5685E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2723.401351232985
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.185282013932
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3394.969212794881
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         264.122760961013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.141834379059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 428

 Acceptance ratio <level 1>        (%)  =  68.9709
 Acceptance ratio <levels 1-2>     (%)  =  24.9814
 Diffusion constant           (Bohr^2)  = 4.0235E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2757.716361369882
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2739.417914353352
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2721.119467336821
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         266.155687796092
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.240976607361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 429

 Acceptance ratio <level 1>        (%)  =  69.2546
 Acceptance ratio <levels 1-2>     (%)  =  24.9958
 Diffusion constant           (Bohr^2)  = 4.9820E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2730.796325564894
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2742.923227921246
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2755.050130277597
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         265.469192133282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.229167031169
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 430

 Acceptance ratio <level 1>        (%)  =  69.1667
 Acceptance ratio <levels 1-2>     (%)  =  24.8358
 Diffusion constant           (Bohr^2)  = 4.5853E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2701.221883094537
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3510.980026141124
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4320.738169187710
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         265.786586489710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.155807571124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 431

 Acceptance ratio <level 1>        (%)  =  68.9537
 Acceptance ratio <levels 1-2>     (%)  =  24.7582
 Diffusion constant           (Bohr^2)  = 3.8932E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2738.743785211735
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2697.120782698446
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2655.497780185156
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         266.949210038107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.057147799034
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 432

 Acceptance ratio <level 1>        (%)  =  68.9941
 Acceptance ratio <levels 1-2>     (%)  =  24.8977
 Diffusion constant           (Bohr^2)  = 4.3091E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2731.973772599200
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2775.873087518480
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2819.772402437760
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         265.871031530084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.252590725937
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 433

 Acceptance ratio <level 1>        (%)  =  68.9383
 Acceptance ratio <levels 1-2>     (%)  =  24.7800
 Diffusion constant           (Bohr^2)  = 4.6282E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2713.870749880817
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2648.326590862860
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2582.782431844906
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         266.639317202849
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.175883129274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 434

 Acceptance ratio <level 1>        (%)  =  69.1202
 Acceptance ratio <levels 1-2>     (%)  =  24.8982
 Diffusion constant           (Bohr^2)  = 4.6462E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2720.483299923379
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2618.660778181937
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2516.838256440494
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         265.935470448041
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.140602673912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 435

 Acceptance ratio <level 1>        (%)  =  68.8974
 Acceptance ratio <levels 1-2>     (%)  =  24.7233
 Diffusion constant           (Bohr^2)  = 4.0332E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2720.435889511423
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2691.716410526818
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2662.996931542213
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         266.372951105554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.164283145122
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 436

 Acceptance ratio <level 1>        (%)  =  68.9890
 Acceptance ratio <levels 1-2>     (%)  =  24.8354
 Diffusion constant           (Bohr^2)  = 4.9853E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2784.756235425732
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2664.710975828901
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2544.665716232070
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         268.152367294029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.447998920248
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 437

 Acceptance ratio <level 1>        (%)  =  69.0290
 Acceptance ratio <levels 1-2>     (%)  =  24.9242
 Diffusion constant           (Bohr^2)  = 4.6407E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2742.034767270650
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2743.298088229725
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2744.561409188801
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         268.183592673729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.565011535720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 438

 Acceptance ratio <level 1>        (%)  =  69.0262
 Acceptance ratio <levels 1-2>     (%)  =  24.6573
 Diffusion constant           (Bohr^2)  = 4.8720E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2739.328062766956
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2711.961435015383
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2684.594807263810
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         267.103768264145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.355728425386
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 439

 Acceptance ratio <level 1>        (%)  =  68.9783
 Acceptance ratio <levels 1-2>     (%)  =  24.7526
 Diffusion constant           (Bohr^2)  = 4.5476E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2769.643027126219
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2865.208159190226
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2960.773291254233
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         267.438714744736
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.353326668541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 440

 Acceptance ratio <level 1>        (%)  =  68.9128
 Acceptance ratio <levels 1-2>     (%)  =  24.7382
 Diffusion constant           (Bohr^2)  = 4.3408E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2746.786666689809
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2725.635056077054
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2704.483445464299
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         266.743123723343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.535205472626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 441

 Acceptance ratio <level 1>        (%)  =  69.0574
 Acceptance ratio <levels 1-2>     (%)  =  24.8289
 Diffusion constant           (Bohr^2)  = 4.4409E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2797.148165832135
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2742.452903618203
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2687.757641404273
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         268.497026479791
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.493079303877
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 442

 Acceptance ratio <level 1>        (%)  =  68.7635
 Acceptance ratio <levels 1-2>     (%)  =  24.5024
 Diffusion constant           (Bohr^2)  = 4.7457E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2783.690022772611
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2713.039845861832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2642.389668951053
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         268.033815697661
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.600445984048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 443

 Acceptance ratio <level 1>        (%)  =  68.9295
 Acceptance ratio <levels 1-2>     (%)  =  24.7596
 Diffusion constant           (Bohr^2)  = 3.8831E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2817.250432337743
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2709.361001979152
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2601.471571620561
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         267.990068462433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.811418294241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 444

 Acceptance ratio <level 1>        (%)  =  68.9416
 Acceptance ratio <levels 1-2>     (%)  =  24.8493
 Diffusion constant           (Bohr^2)  = 4.8344E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2765.070065197376
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2705.936119385986
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2646.802173574596
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         267.512847845042
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.854306483471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 445

 Acceptance ratio <level 1>        (%)  =  68.9063
 Acceptance ratio <levels 1-2>     (%)  =  24.7294
 Diffusion constant           (Bohr^2)  = 4.3963E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2758.990613454979
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2776.948885686307
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2794.907157917635
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         267.470358001909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.858084269337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 446

 Acceptance ratio <level 1>        (%)  =  68.8672
 Acceptance ratio <levels 1-2>     (%)  =  24.5243
 Diffusion constant           (Bohr^2)  = 3.5654E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2791.200615773855
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3013.173683934300
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3235.146752094744
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         268.640365205525
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.735686306268
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 447

 Acceptance ratio <level 1>        (%)  =  68.9002
 Acceptance ratio <levels 1-2>     (%)  =  24.7173
 Diffusion constant           (Bohr^2)  = 4.4029E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2747.094987109463
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2860.355827799573
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2973.616668489683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         268.891221382071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.735793676385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 448

 Acceptance ratio <level 1>        (%)  =  68.8709
 Acceptance ratio <levels 1-2>     (%)  =  24.6884
 Diffusion constant           (Bohr^2)  = 4.3108E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2779.662954283090
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2718.782889945968
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2657.902825608846
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         268.437072259235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.812383311336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 449

 Acceptance ratio <level 1>        (%)  =  69.1053
 Acceptance ratio <levels 1-2>     (%)  =  24.7163
 Diffusion constant           (Bohr^2)  = 4.7742E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2757.905249061720
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2773.781730708701
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2789.658212355682
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         267.854535787360
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.689483369461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 450

 Acceptance ratio <level 1>        (%)  =  68.8077
 Acceptance ratio <levels 1-2>     (%)  =  24.6117
 Diffusion constant           (Bohr^2)  = 4.0932E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2737.495637801979
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2710.168517649965
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2682.841397497952
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         265.468273518279
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.658396932115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 451

 Acceptance ratio <level 1>        (%)  =  68.9551
 Acceptance ratio <levels 1-2>     (%)  =  24.4875
 Diffusion constant           (Bohr^2)  = 4.3841E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2723.376932620843
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2704.649312531134
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2685.921692441424
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         266.168080725452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.665408560511
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 452

 Acceptance ratio <level 1>        (%)  =  68.8779
 Acceptance ratio <levels 1-2>     (%)  =  24.6047
 Diffusion constant           (Bohr^2)  = 4.3809E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2763.003272462769
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2711.968456863813
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2660.933641264856
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         267.354509334376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.500465315410
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 453

 Acceptance ratio <level 1>        (%)  =  68.8839
 Acceptance ratio <levels 1-2>     (%)  =  24.5861
 Diffusion constant           (Bohr^2)  = 4.2382E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2781.061051696565
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2640.343029832277
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2499.625007967989
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         269.081852871743
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.680366813080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 454

 Acceptance ratio <level 1>        (%)  =  68.7616
 Acceptance ratio <levels 1-2>     (%)  =  24.5685
 Diffusion constant           (Bohr^2)  = 4.4869E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2797.989340843302
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2662.379034513047
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2526.768728182793
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         269.685569299131
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.904615430040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 455

 Acceptance ratio <level 1>        (%)  =  68.7932
 Acceptance ratio <levels 1-2>     (%)  =  24.6257
 Diffusion constant           (Bohr^2)  = 4.4473E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2813.515459620627
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2891.491114723261
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2969.466769825895
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         270.629361689929
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.861943742576
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 456

 Acceptance ratio <level 1>        (%)  =  68.9988
 Acceptance ratio <levels 1-2>     (%)  =  24.6075
 Diffusion constant           (Bohr^2)  = 4.9714E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2809.607305928404
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2884.794380475035
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2959.981455021667
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.786924153536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.910130408999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 457

 Acceptance ratio <level 1>        (%)  =  69.0472
 Acceptance ratio <levels 1-2>     (%)  =  24.5038
 Diffusion constant           (Bohr^2)  = 4.1565E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2775.182738123073
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2738.322966398753
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2701.463194674434
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.071216819051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.836187884055
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 458

 Acceptance ratio <level 1>        (%)  =  68.9909
 Acceptance ratio <levels 1-2>     (%)  =  24.5252
 Diffusion constant           (Bohr^2)  = 4.2119E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2787.068498424512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2794.901610577356
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2802.734722730201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         270.314954558926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.816314635276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 459

 Acceptance ratio <level 1>        (%)  =  68.8960
 Acceptance ratio <levels 1-2>     (%)  =  24.5884
 Diffusion constant           (Bohr^2)  = 5.0058E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2811.718737661040
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2755.627254132787
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2699.535770604535
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.087729912655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.948713331240
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 460

 Acceptance ratio <level 1>        (%)  =  68.8318
 Acceptance ratio <levels 1-2>     (%)  =  24.4727
 Diffusion constant           (Bohr^2)  = 4.1827E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2781.088157412949
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2983.075157256413
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3185.062157099877
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         270.502928493187
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.968715576066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 461

 Acceptance ratio <level 1>        (%)  =  68.8807
 Acceptance ratio <levels 1-2>     (%)  =  24.5085
 Diffusion constant           (Bohr^2)  = 4.3399E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2823.866277426499
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2803.528466339856
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2783.190655253215
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.569008368223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.898260274739
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 462

 Acceptance ratio <level 1>        (%)  =  68.7891
 Acceptance ratio <levels 1-2>     (%)  =  24.4517
 Diffusion constant           (Bohr^2)  = 4.4509E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2793.441628619990
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2875.762316611066
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2958.083004602143
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.685161261155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.129185433893
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 463

 Acceptance ratio <level 1>        (%)  =  68.7719
 Acceptance ratio <levels 1-2>     (%)  =  24.3569
 Diffusion constant           (Bohr^2)  = 4.2602E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2796.146397730139
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2924.845325408476
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3053.544253086813
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.834525573216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.892011538265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 464

 Acceptance ratio <level 1>        (%)  =  68.7221
 Acceptance ratio <levels 1-2>     (%)  =  24.2908
 Diffusion constant           (Bohr^2)  = 4.2805E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2841.311184245121
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2770.511727244857
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2699.712270244592
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.994773002530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.985785979231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 465

 Acceptance ratio <level 1>        (%)  =  68.8863
 Acceptance ratio <levels 1-2>     (%)  =  24.5861
 Diffusion constant           (Bohr^2)  = 4.5984E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2849.314990294004
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2748.836153741310
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2648.357317188617
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.252455909634
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.034712725876
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 466

 Acceptance ratio <level 1>        (%)  =  68.9681
 Acceptance ratio <levels 1-2>     (%)  =  24.4796
 Diffusion constant           (Bohr^2)  = 4.7380E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2875.395691134765
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3116.272293186428
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3357.148895238092
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.600062310597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.996623349610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 467

 Acceptance ratio <level 1>        (%)  =  69.0179
 Acceptance ratio <levels 1-2>     (%)  =  24.4768
 Diffusion constant           (Bohr^2)  = 4.2301E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2836.854878772444
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2830.095099776037
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2823.335320779631
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.201682234823
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.871357225409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 468

 Acceptance ratio <level 1>        (%)  =  68.8718
 Acceptance ratio <levels 1-2>     (%)  =  24.4345
 Diffusion constant           (Bohr^2)  = 4.3091E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2815.502922586675
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2744.913372445581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2674.323822304488
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.034204847570
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.007162818737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 469

 Acceptance ratio <level 1>        (%)  =  68.7495
 Acceptance ratio <levels 1-2>     (%)  =  24.3601
 Diffusion constant           (Bohr^2)  = 4.7545E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2813.618853504462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3039.903016355976
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3266.187179207489
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         270.777620441336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.892306981493
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 470

 Acceptance ratio <level 1>        (%)  =  68.7937
 Acceptance ratio <levels 1-2>     (%)  =  24.2332
 Diffusion constant           (Bohr^2)  = 3.9471E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2803.193200151749
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2982.715582893100
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3162.237965634451
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.384343306446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.058564910311
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 471

 Acceptance ratio <level 1>        (%)  =  68.7249
 Acceptance ratio <levels 1-2>     (%)  =  24.3941
 Diffusion constant           (Bohr^2)  = 4.5401E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2798.335366678462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2915.362367796702
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3032.389368914941
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.719905967486
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.999743281522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 472

 Acceptance ratio <level 1>        (%)  =  68.8611
 Acceptance ratio <levels 1-2>     (%)  =  24.2629
 Diffusion constant           (Bohr^2)  = 4.6759E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2819.518350579933
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2892.424585642048
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2965.330820704165
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.527494851969
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.105617503777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 473

 Acceptance ratio <level 1>        (%)  =  68.7453
 Acceptance ratio <levels 1-2>     (%)  =  24.4010
 Diffusion constant           (Bohr^2)  = 4.4465E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2784.762415564914
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2788.087113632710
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2791.411811700505
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         271.784095033559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.241906494391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 474

 Acceptance ratio <level 1>        (%)  =  68.7030
 Acceptance ratio <levels 1-2>     (%)  =  24.2755
 Diffusion constant           (Bohr^2)  = 4.1525E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2801.910709558053
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2715.054605745603
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2628.198501933152
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         272.941088417491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.245657121003
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 475

 Acceptance ratio <level 1>        (%)  =  68.9402
 Acceptance ratio <levels 1-2>     (%)  =  24.2880
 Diffusion constant           (Bohr^2)  = 4.5277E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2821.175978566333
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2919.261824852891
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3017.347671139446
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         274.463247568266
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.241469605694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 476

 Acceptance ratio <level 1>        (%)  =  68.8295
 Acceptance ratio <levels 1-2>     (%)  =  24.3485
 Diffusion constant           (Bohr^2)  = 4.6498E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2843.775126128919
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2739.037194701151
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2634.299263273383
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         275.066112474717
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.185369434481
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 477

 Acceptance ratio <level 1>        (%)  =  68.7449
 Acceptance ratio <levels 1-2>     (%)  =  24.1062
 Diffusion constant           (Bohr^2)  = 4.4395E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2784.842485318144
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2880.961794959212
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2977.081104600281
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         274.383011394953
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.192396216717
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 478

 Acceptance ratio <level 1>        (%)  =  68.7691
 Acceptance ratio <levels 1-2>     (%)  =  24.3476
 Diffusion constant           (Bohr^2)  = 4.3886E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2866.029529307198
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2824.006455898807
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2781.983382490416
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         276.013407067294
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.896300168056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 479

 Acceptance ratio <level 1>        (%)  =  68.9272
 Acceptance ratio <levels 1-2>     (%)  =  24.2457
 Diffusion constant           (Bohr^2)  = 4.2935E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2827.928223968316
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2762.450221848422
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2696.972219728527
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         275.869644747601
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.858549250793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 480

 Acceptance ratio <level 1>        (%)  =  68.7379
 Acceptance ratio <levels 1-2>     (%)  =  24.1602
 Diffusion constant           (Bohr^2)  = 4.3640E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     1807605.638088961598
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2837.766402712341
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2807.933281069506
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2778.100159426670
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     1804811.415922843851
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         277.020468172411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.038003174635
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     1804528.357451496413
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 481

 Acceptance ratio <level 1>        (%)  =  68.8425
 Acceptance ratio <levels 1-2>     (%)  =  24.0765
 Diffusion constant           (Bohr^2)  = 4.0360E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2861.691768622399
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2824.836888762364
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2787.982008902329
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         276.917754879109
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.953751961772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 482

 Acceptance ratio <level 1>        (%)  =  68.4617
 Acceptance ratio <levels 1-2>     (%)  =  24.0602
 Diffusion constant           (Bohr^2)  = 3.9969E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2836.009122682856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2732.529329088575
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2629.049535494294
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         274.161357608821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.061294578851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 483

 Acceptance ratio <level 1>        (%)  =  68.6444
 Acceptance ratio <levels 1-2>     (%)  =  24.1774
 Diffusion constant           (Bohr^2)  = 4.8691E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2824.119351519792
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2978.765327729457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3133.411303939121
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         275.579273177699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.255765440199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 484

 Acceptance ratio <level 1>        (%)  =  68.7988
 Acceptance ratio <levels 1-2>     (%)  =  24.0402
 Diffusion constant           (Bohr^2)  = 3.9099E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2833.293007438165
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2869.647920492514
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2906.002833546863
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.184002597493
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.349204857029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 485

 Acceptance ratio <level 1>        (%)  =  69.0183
 Acceptance ratio <levels 1-2>     (%)  =  24.1797
 Diffusion constant           (Bohr^2)  = 4.0308E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2827.724334046788
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2814.568404847200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2801.412475647614
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         274.533503742492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.076591282390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 486

 Acceptance ratio <level 1>        (%)  =  68.6882
 Acceptance ratio <levels 1-2>     (%)  =  24.2090
 Diffusion constant           (Bohr^2)  = 5.2624E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2810.554047149009
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2796.086201714316
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2781.618356279624
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         274.450512494699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.193327724733
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 487

 Acceptance ratio <level 1>        (%)  =  68.7533
 Acceptance ratio <levels 1-2>     (%)  =  24.0760
 Diffusion constant           (Bohr^2)  = 4.3062E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2799.716133794494
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2841.423377139537
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2883.130620484581
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         273.763868369437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.213927458000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 488

 Acceptance ratio <level 1>        (%)  =  68.8277
 Acceptance ratio <levels 1-2>     (%)  =  24.0941
 Diffusion constant           (Bohr^2)  = 4.2781E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2780.690622608734
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2749.401833458258
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2718.113044307783
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         274.367618960333
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.142110617471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 489

 Acceptance ratio <level 1>        (%)  =  68.5928
 Acceptance ratio <levels 1-2>     (%)  =  24.0546
 Diffusion constant           (Bohr^2)  = 3.9051E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2772.581994358066
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2693.535051791893
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2614.488109225721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         275.443264095485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.326284492932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 490

 Acceptance ratio <level 1>        (%)  =  68.6328
 Acceptance ratio <levels 1-2>     (%)  =  24.1155
 Diffusion constant           (Bohr^2)  = 4.4040E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2801.449586019784
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2805.245977307415
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2809.042368595047
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         275.229820838901
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.360509893833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 491

 Acceptance ratio <level 1>        (%)  =  68.6547
 Acceptance ratio <levels 1-2>     (%)  =  24.1448
 Diffusion constant           (Bohr^2)  = 4.5749E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2832.642097994826
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2807.991812195917
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2783.341526397009
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         276.445430796424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.369530329872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 492

 Acceptance ratio <level 1>        (%)  =  68.5900
 Acceptance ratio <levels 1-2>     (%)  =  24.0792
 Diffusion constant           (Bohr^2)  = 4.4244E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2816.649522548098
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3104.133982411847
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3391.618442275597
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         276.921393174939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.453970340801
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 493

 Acceptance ratio <level 1>        (%)  =  68.6765
 Acceptance ratio <levels 1-2>     (%)  =  24.1509
 Diffusion constant           (Bohr^2)  = 4.9615E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2854.739294417512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2703.877521291367
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2553.015748165221
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         276.541958630878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.606196650965
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 494

 Acceptance ratio <level 1>        (%)  =  68.7188
 Acceptance ratio <levels 1-2>     (%)  =  23.9067
 Diffusion constant           (Bohr^2)  = 4.1296E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2881.538137265057
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2722.595472605642
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2563.652807946229
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         278.023576045006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.412396784723
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 495

 Acceptance ratio <level 1>        (%)  =  68.7114
 Acceptance ratio <levels 1-2>     (%)  =  23.9904
 Diffusion constant           (Bohr^2)  = 4.5030E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2858.033979293328
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2806.874483338198
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2755.714987383068
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         276.905330222793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.301596256949
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 496

 Acceptance ratio <level 1>        (%)  =  68.4882
 Acceptance ratio <levels 1-2>     (%)  =  23.9621
 Diffusion constant           (Bohr^2)  = 4.2048E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2842.405785172796
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2804.907667208264
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2767.409549243732
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         277.448762598768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.379480762238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 497

 Acceptance ratio <level 1>        (%)  =  68.8286
 Acceptance ratio <levels 1-2>     (%)  =  24.0309
 Diffusion constant           (Bohr^2)  = 4.8266E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2875.619454193886
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2846.144218493311
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2816.668982792735
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         280.362516804921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.253578468546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 498

 Acceptance ratio <level 1>        (%)  =  68.6784
 Acceptance ratio <levels 1-2>     (%)  =  24.0290
 Diffusion constant           (Bohr^2)  = 4.1819E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2877.840876965141
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2804.294523561938
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2730.748170158735
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         280.045472752569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.348152978374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 499

 Acceptance ratio <level 1>        (%)  =  68.7407
 Acceptance ratio <levels 1-2>     (%)  =  24.0527
 Diffusion constant           (Bohr^2)  = 4.4327E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2825.467029980192
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2840.060383397112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2854.653736814033
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         278.650400266070
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.358673956213
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 500

 Acceptance ratio <level 1>        (%)  =  68.7426
 Acceptance ratio <levels 1-2>     (%)  =  24.0699
 Diffusion constant           (Bohr^2)  = 4.5863E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2853.031368385068
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2874.001791088383
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2894.972213791698
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         278.428569583763
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.530716107510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 501

 Acceptance ratio <level 1>        (%)  =  68.6137
 Acceptance ratio <levels 1-2>     (%)  =  24.1927
 Diffusion constant           (Bohr^2)  = 3.8509E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2820.973244847876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2998.373264063332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3175.773283278787
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.210257694708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.374011273581
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 502

 Acceptance ratio <level 1>        (%)  =  68.6649
 Acceptance ratio <levels 1-2>     (%)  =  23.9332
 Diffusion constant           (Bohr^2)  = 3.7395E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2835.242939573533
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2781.970687549629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2728.698435525725
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         278.829814798381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.341254583156
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 503

 Acceptance ratio <level 1>        (%)  =  68.6212
 Acceptance ratio <levels 1-2>     (%)  =  23.9188
 Diffusion constant           (Bohr^2)  = 4.3936E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2872.680565258564
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2798.233848892478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2723.787132526392
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         278.013685229504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.243712051707
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 504

 Acceptance ratio <level 1>        (%)  =  68.6728
 Acceptance ratio <levels 1-2>     (%)  =  23.8458
 Diffusion constant           (Bohr^2)  = 3.7728E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2839.242466351616
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2861.357347766747
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2883.472229181879
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.249627995275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.202265510125
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 505

 Acceptance ratio <level 1>        (%)  =  68.5677
 Acceptance ratio <levels 1-2>     (%)  =  23.7909
 Diffusion constant           (Bohr^2)  = 4.0746E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2829.351081113849
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2748.932259493904
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2668.513437873959
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         277.478952353874
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.361758059035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 506

 Acceptance ratio <level 1>        (%)  =  68.5477
 Acceptance ratio <levels 1-2>     (%)  =  23.9011
 Diffusion constant           (Bohr^2)  = 5.0298E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2812.155850500950
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2838.291744724331
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2864.427638947712
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         278.238399487139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.419631748255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 507

 Acceptance ratio <level 1>        (%)  =  68.5491
 Acceptance ratio <levels 1-2>     (%)  =  23.9188
 Diffusion constant           (Bohr^2)  = 3.9526E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2833.583364166930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2831.928938511200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2830.274512855471
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.353549167016
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.580266406482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 508

 Acceptance ratio <level 1>        (%)  =  68.4859
 Acceptance ratio <levels 1-2>     (%)  =  24.0007
 Diffusion constant           (Bohr^2)  = 4.8165E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2849.366820373876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2748.914553304176
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2648.462286234477
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.173728971331
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.647508530261
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 509

 Acceptance ratio <level 1>        (%)  =  68.4947
 Acceptance ratio <levels 1-2>     (%)  =  23.8388
 Diffusion constant           (Bohr^2)  = 3.9931E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2886.339811908231
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2867.714021994469
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2849.088232080709
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.903405948560
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.571213560030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 510

 Acceptance ratio <level 1>        (%)  =  68.7616
 Acceptance ratio <levels 1-2>     (%)  =  23.9862
 Diffusion constant           (Bohr^2)  = 4.6569E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2861.555927328880
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2783.738857037459
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2705.921786746037
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         281.139883578793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.459472853627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 511

 Acceptance ratio <level 1>        (%)  =  68.6361
 Acceptance ratio <levels 1-2>     (%)  =  23.9448
 Diffusion constant           (Bohr^2)  = 4.2709E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2855.981128113474
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3029.354093379274
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3202.727058645074
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.430661271821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.360179427900
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 512

 Acceptance ratio <level 1>        (%)  =  68.4473
 Acceptance ratio <levels 1-2>     (%)  =  23.7616
 Diffusion constant           (Bohr^2)  = 4.2170E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2906.631991077536
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2837.347737662900
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2768.063484248264
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.664164501031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.263305945534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 513

 Acceptance ratio <level 1>        (%)  =  68.5040
 Acceptance ratio <levels 1-2>     (%)  =  23.8128
 Diffusion constant           (Bohr^2)  = 4.5580E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2852.677438767908
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2822.606928837329
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2792.536418906749
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         278.417696631780
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.621240185089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 514

 Acceptance ratio <level 1>        (%)  =  68.6928
 Acceptance ratio <levels 1-2>     (%)  =  23.7965
 Diffusion constant           (Bohr^2)  = 4.6936E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2873.573155343243
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2829.904303504561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2786.235451665879
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.958016168248
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.642217246581
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 515

 Acceptance ratio <level 1>        (%)  =  68.5682
 Acceptance ratio <levels 1-2>     (%)  =  23.7574
 Diffusion constant           (Bohr^2)  = 4.7171E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2857.872863170383
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3004.197509253712
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3150.522155337041
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.466003660501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.662737629372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 516

 Acceptance ratio <level 1>        (%)  =  68.3803
 Acceptance ratio <levels 1-2>     (%)  =  23.6923
 Diffusion constant           (Bohr^2)  = 4.2862E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2862.846663179946
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2775.367117951600
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2687.887572723253
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         279.264577936361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.680496079674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 517

 Acceptance ratio <level 1>        (%)  =  68.6333
 Acceptance ratio <levels 1-2>     (%)  =  23.8751
 Diffusion constant           (Bohr^2)  = 4.3515E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2865.093196118334
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2913.287192065056
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2961.481188011779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         280.537484006089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.693964174723
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 518

 Acceptance ratio <level 1>        (%)  =  68.4249
 Acceptance ratio <levels 1-2>     (%)  =  23.8049
 Diffusion constant           (Bohr^2)  = 4.1174E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2863.803657753372
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2802.602005724317
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2741.400353695263
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         280.010664759107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.623850118683
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 519

 Acceptance ratio <level 1>        (%)  =  68.6598
 Acceptance ratio <levels 1-2>     (%)  =  23.7914
 Diffusion constant           (Bohr^2)  = 4.2802E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2877.863828148174
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2867.735658318628
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2857.607488489081
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         280.262708381185
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.801823671281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 520

 Acceptance ratio <level 1>        (%)  =  68.5059
 Acceptance ratio <levels 1-2>     (%)  =  23.8253
 Diffusion constant           (Bohr^2)  = 4.3573E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2879.409284643997
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2927.972285128713
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2976.535285613429
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         281.274400325707
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.725753719847
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 521

 Acceptance ratio <level 1>        (%)  =  68.5951
 Acceptance ratio <levels 1-2>     (%)  =  23.4747
 Diffusion constant           (Bohr^2)  = 4.4318E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2897.517994748508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2832.775052524142
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2768.032110299776
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         282.108737858582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.702748930963
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 522

 Acceptance ratio <level 1>        (%)  =  68.5361
 Acceptance ratio <levels 1-2>     (%)  =  23.7295
 Diffusion constant           (Bohr^2)  = 4.1192E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2874.516616161730
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3040.493351212146
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3206.470086262564
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         282.391026140294
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.647917031264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 523

 Acceptance ratio <level 1>        (%)  =  68.4966
 Acceptance ratio <levels 1-2>     (%)  =  23.7584
 Diffusion constant           (Bohr^2)  = 4.4856E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2942.032257820002
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2949.468823639742
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2956.905389459484
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         284.116825549458
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.745321849201
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 524

 Acceptance ratio <level 1>        (%)  =  68.4873
 Acceptance ratio <levels 1-2>     (%)  =  23.6956
 Diffusion constant           (Bohr^2)  = 4.5829E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2904.493031435421
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3075.085795402011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3245.678559368601
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         282.741262346197
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.667499227463
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 525

 Acceptance ratio <level 1>        (%)  =  68.7547
 Acceptance ratio <levels 1-2>     (%)  =  23.7974
 Diffusion constant           (Bohr^2)  = 4.2697E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2895.231799826696
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3001.240320128672
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3107.248840430648
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         282.409357361442
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.723675926510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 526

 Acceptance ratio <level 1>        (%)  =  68.4738
 Acceptance ratio <levels 1-2>     (%)  =  23.5105
 Diffusion constant           (Bohr^2)  = 4.5545E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2883.811588140336
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3260.953083065079
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3638.094577989824
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         282.933923005506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.886562773909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 527

 Acceptance ratio <level 1>        (%)  =  68.4603
 Acceptance ratio <levels 1-2>     (%)  =  23.6230
 Diffusion constant           (Bohr^2)  = 4.3903E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2869.947058405312
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2942.537414936148
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3015.127771466982
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         283.337214103150
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.750334650310
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 528

 Acceptance ratio <level 1>        (%)  =  68.7672
 Acceptance ratio <levels 1-2>     (%)  =  23.5710
 Diffusion constant           (Bohr^2)  = 4.2877E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2919.799497614343
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2912.021545516832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2904.243593419323
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         283.891200553885
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.984483393399
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 529

 Acceptance ratio <level 1>        (%)  =  68.4859
 Acceptance ratio <levels 1-2>     (%)  =  23.6207
 Diffusion constant           (Bohr^2)  = 4.6857E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2896.716858455315
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2891.921590143668
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2887.126321832021
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         284.272960193346
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.904828441046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 530

 Acceptance ratio <level 1>        (%)  =  68.3929
 Acceptance ratio <levels 1-2>     (%)  =  23.4980
 Diffusion constant           (Bohr^2)  = 4.1320E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2934.428272105457
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2817.550705925345
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2700.673139745232
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         283.934800120467
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.927257024802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 531

 Acceptance ratio <level 1>        (%)  =  68.4887
 Acceptance ratio <levels 1-2>     (%)  =  23.6184
 Diffusion constant           (Bohr^2)  = 4.3196E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2899.439490442262
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2833.482129614155
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2767.524768786048
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         282.410465885686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.748999873529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 532

 Acceptance ratio <level 1>        (%)  =  68.4640
 Acceptance ratio <levels 1-2>     (%)  =  23.5310
 Diffusion constant           (Bohr^2)  = 4.4091E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2917.338043796593
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2943.349185041836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2969.360326287077
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.274613120554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.950182253797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 533

 Acceptance ratio <level 1>        (%)  =  68.4273
 Acceptance ratio <levels 1-2>     (%)  =  23.6300
 Diffusion constant           (Bohr^2)  = 4.2243E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2894.126717225924
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2849.267727660792
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2804.408738095659
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         283.571291184952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.764686796229
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 534

 Acceptance ratio <level 1>        (%)  =  68.2873
 Acceptance ratio <levels 1-2>     (%)  =  23.6031
 Diffusion constant           (Bohr^2)  = 4.5814E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2897.058954531637
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2867.663817206400
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2838.268679881164
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.136768643149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.934498801700
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 535

 Acceptance ratio <level 1>        (%)  =  68.6258
 Acceptance ratio <levels 1-2>     (%)  =  23.5510
 Diffusion constant           (Bohr^2)  = 4.1508E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2902.293326943083
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2872.970140483101
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2843.646954023121
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.794196985207
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.965276184545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 536

 Acceptance ratio <level 1>        (%)  =  68.5003
 Acceptance ratio <levels 1-2>     (%)  =  23.5049
 Diffusion constant           (Bohr^2)  = 4.5862E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2939.605423802791
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3138.217574697207
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3336.829725591622
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.035300107755
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.006741873484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 537

 Acceptance ratio <level 1>        (%)  =  68.6654
 Acceptance ratio <levels 1-2>     (%)  =  23.5305
 Diffusion constant           (Bohr^2)  = 5.1457E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2911.496071095884
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3092.042447683064
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3272.588824270245
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         284.551525122814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.087954530716
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 538

 Acceptance ratio <level 1>        (%)  =  68.6970
 Acceptance ratio <levels 1-2>     (%)  =  23.6128
 Diffusion constant           (Bohr^2)  = 4.1203E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2917.921864455955
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2858.987213535096
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2800.052562614236
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.479536261448
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.147323867107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 539

 Acceptance ratio <level 1>        (%)  =  68.6328
 Acceptance ratio <levels 1-2>     (%)  =  23.5389
 Diffusion constant           (Bohr^2)  = 4.4680E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2948.820251289570
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2824.805308604663
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2700.790365919755
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.037658327084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.067268669857
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 540

 Acceptance ratio <level 1>        (%)  =  68.5124
 Acceptance ratio <levels 1-2>     (%)  =  23.5128
 Diffusion constant           (Bohr^2)  = 4.4609E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2914.426612291149
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2888.996106813677
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2863.565601336204
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         284.665032425246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.096401439615
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 541

 Acceptance ratio <level 1>        (%)  =  68.6310
 Acceptance ratio <levels 1-2>     (%)  =  23.6068
 Diffusion constant           (Bohr^2)  = 4.7447E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2890.796748541710
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2946.778066035361
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3002.759383529013
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         283.959158245971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.861078476308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 542

 Acceptance ratio <level 1>        (%)  =  68.4515
 Acceptance ratio <levels 1-2>     (%)  =  23.4147
 Diffusion constant           (Bohr^2)  = 4.8483E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2932.178556982213
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3378.671934169606
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3825.165311357001
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.043511589588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.126336856392
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 543

 Acceptance ratio <level 1>        (%)  =  68.4621
 Acceptance ratio <levels 1-2>     (%)  =  23.4626
 Diffusion constant           (Bohr^2)  = 4.9356E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2953.197217665043
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2875.257722704655
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2797.318227744268
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.226462039338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.052867618903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 544

 Acceptance ratio <level 1>        (%)  =  68.4212
 Acceptance ratio <levels 1-2>     (%)  =  23.3608
 Diffusion constant           (Bohr^2)  = 4.5621E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2965.606767196503
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2877.465978720422
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2789.325190244341
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.544090961322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.145942812166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 545

 Acceptance ratio <level 1>        (%)  =  68.3189
 Acceptance ratio <levels 1-2>     (%)  =  23.4528
 Diffusion constant           (Bohr^2)  = 4.4227E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2929.444448986475
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2915.309196063269
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2901.173943140062
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.565098573771
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.211195587369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 546

 Acceptance ratio <level 1>        (%)  =  68.3868
 Acceptance ratio <levels 1-2>     (%)  =  23.5635
 Diffusion constant           (Bohr^2)  = 4.6571E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2921.866403800735
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3031.407033644457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3140.947663488178
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         283.900236209420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.044212922412
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 547

 Acceptance ratio <level 1>        (%)  =  68.4742
 Acceptance ratio <levels 1-2>     (%)  =  23.5184
 Diffusion constant           (Bohr^2)  = 4.5429E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2924.876622640950
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2866.095959087941
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2807.315295534933
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.530807558397
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.956005822646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 548

 Acceptance ratio <level 1>        (%)  =  68.4022
 Acceptance ratio <levels 1-2>     (%)  =  23.2375
 Diffusion constant           (Bohr^2)  = 4.3268E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2972.027614317238
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3010.273049039716
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3048.518483762196
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.304196499800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.059934334788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 549

 Acceptance ratio <level 1>        (%)  =  68.5310
 Acceptance ratio <levels 1-2>     (%)  =  23.4310
 Diffusion constant           (Bohr^2)  = 4.5071E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2957.166125184576
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2937.067903859191
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2916.969682533806
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         287.170920713658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.128966386385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 550

 Acceptance ratio <level 1>        (%)  =  68.3189
 Acceptance ratio <levels 1-2>     (%)  =  23.3943
 Diffusion constant           (Bohr^2)  = 4.3220E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2957.156833526127
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2903.441177467904
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2849.725521409682
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.050182725084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.275874260375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 551

 Acceptance ratio <level 1>        (%)  =  68.5556
 Acceptance ratio <levels 1-2>     (%)  =  23.5059
 Diffusion constant           (Bohr^2)  = 4.0404E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2928.486966404664
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2937.120376785806
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2945.753787166947
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.648593202095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.101677412871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 552

 Acceptance ratio <level 1>        (%)  =  68.3450
 Acceptance ratio <levels 1-2>     (%)  =  23.3863
 Diffusion constant           (Bohr^2)  = 4.7300E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2930.444151505171
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2826.615914994565
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2722.787678483959
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.081886296628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.336472376170
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 553

 Acceptance ratio <level 1>        (%)  =  68.5189
 Acceptance ratio <levels 1-2>     (%)  =  23.3677
 Diffusion constant           (Bohr^2)  = 4.3821E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2942.383879397124
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3049.714700884796
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3157.045522372468
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         287.718637600299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.268986857104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 554

 Acceptance ratio <level 1>        (%)  =  68.4454
 Acceptance ratio <levels 1-2>     (%)  =  23.4598
 Diffusion constant           (Bohr^2)  = 4.4339E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2980.842116191614
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2954.325667129145
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2927.809218066675
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         288.299717392608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.412827260463
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 555

 Acceptance ratio <level 1>        (%)  =  68.3529
 Acceptance ratio <levels 1-2>     (%)  =  23.3887
 Diffusion constant           (Bohr^2)  = 4.6111E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2937.519788842810
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3021.521609346849
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3105.523429850889
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.569920499553
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.400476444851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 556

 Acceptance ratio <level 1>        (%)  =  68.2496
 Acceptance ratio <levels 1-2>     (%)  =  23.2687
 Diffusion constant           (Bohr^2)  = 4.6880E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2946.758092379796
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3340.661178670718
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3734.564264961639
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.763468651734
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.416363439494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 557

 Acceptance ratio <level 1>        (%)  =  68.4296
 Acceptance ratio <levels 1-2>     (%)  =  23.4812
 Diffusion constant           (Bohr^2)  = 4.5415E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2886.241254256090
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2934.290455175980
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2982.339656095871
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         286.278554339462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.469149728838
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 558

 Acceptance ratio <level 1>        (%)  =  68.5584
 Acceptance ratio <levels 1-2>     (%)  =  23.4608
 Diffusion constant           (Bohr^2)  = 4.9958E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2918.018163685054
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3056.408827530126
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3194.799491375197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.925317327461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.388819869373
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 559

 Acceptance ratio <level 1>        (%)  =  68.4263
 Acceptance ratio <levels 1-2>     (%)  =  23.4417
 Diffusion constant           (Bohr^2)  = 4.7134E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2923.630322426610
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3013.558728939302
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3103.487135451994
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         285.992628531286
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.352558421859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 560

 Acceptance ratio <level 1>        (%)  =  68.3254
 Acceptance ratio <levels 1-2>     (%)  =  23.3757
 Diffusion constant           (Bohr^2)  = 3.9286E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2912.339983599819
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2945.546022888011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2978.752062176200
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         287.165100202074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.445358622319
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 561

 Acceptance ratio <level 1>        (%)  =  68.3533
 Acceptance ratio <levels 1-2>     (%)  =  23.2087
 Diffusion constant           (Bohr^2)  = 4.0894E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2916.328063220836
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3144.860186200146
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3373.392309179457
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         288.178006607526
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.126241177134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 562

 Acceptance ratio <level 1>        (%)  =  68.3822
 Acceptance ratio <levels 1-2>     (%)  =  23.3998
 Diffusion constant           (Bohr^2)  = 4.5420E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2913.004311641186
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2927.812701918100
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2942.621092195016
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         287.919273423242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.349131922186
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 563

 Acceptance ratio <level 1>        (%)  =  68.3380
 Acceptance ratio <levels 1-2>     (%)  =  23.1622
 Diffusion constant           (Bohr^2)  = 4.2932E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2959.586380662611
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2973.920439728135
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2988.254498793659
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.181847248374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.449888943811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 564

 Acceptance ratio <level 1>        (%)  =  68.3254
 Acceptance ratio <levels 1-2>     (%)  =  23.2347
 Diffusion constant           (Bohr^2)  = 4.4356E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2949.435010536897
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2946.484443674148
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2943.533876811399
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.500995515873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.436819356133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 565

 Acceptance ratio <level 1>        (%)  =  68.3101
 Acceptance ratio <levels 1-2>     (%)  =  23.1524
 Diffusion constant           (Bohr^2)  = 4.7788E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2907.543835580628
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2863.860941948210
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2820.178048315792
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         288.115217418569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.358193439604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 566

 Acceptance ratio <level 1>        (%)  =  68.4784
 Acceptance ratio <levels 1-2>     (%)  =  23.3026
 Diffusion constant           (Bohr^2)  = 4.4313E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2981.735463435185
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2895.595467589309
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2809.455471743430
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.508000522052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.281217022176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 567

 Acceptance ratio <level 1>        (%)  =  68.3729
 Acceptance ratio <levels 1-2>     (%)  =  23.1190
 Diffusion constant           (Bohr^2)  = 5.1380E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     2437174.647257885430
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2960.588568352699
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2915.060357755388
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2869.532147158079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     2434257.602926126216
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.418616652947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.236527097595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     2433960.947782376315
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 568

 Acceptance ratio <level 1>        (%)  =  68.2943
 Acceptance ratio <levels 1-2>     (%)  =  23.1036
 Diffusion constant           (Bohr^2)  = 4.3056E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3005.101037686023
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2977.674389924663
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2950.247742163302
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.005355110409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.315559940480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 569

 Acceptance ratio <level 1>        (%)  =  68.3343
 Acceptance ratio <levels 1-2>     (%)  =  23.1529
 Diffusion constant           (Bohr^2)  = 4.7683E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3022.301736979064
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3372.492659196346
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3722.683581413628
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.706208846530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.425914491739
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 570

 Acceptance ratio <level 1>        (%)  =  68.2938
 Acceptance ratio <levels 1-2>     (%)  =  22.9781
 Diffusion constant           (Bohr^2)  = 4.1393E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2988.217325991169
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2988.357951739651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2988.498577488133
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         288.966401980249
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.364266217327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 571

 Acceptance ratio <level 1>        (%)  =  68.4328
 Acceptance ratio <levels 1-2>     (%)  =  23.0060
 Diffusion constant           (Bohr^2)  = 4.4702E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2946.201002878761
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2882.925870298310
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2819.650737717858
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.924483206205
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.431434646926
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 572

 Acceptance ratio <level 1>        (%)  =  68.2933
 Acceptance ratio <levels 1-2>     (%)  =  23.0139
 Diffusion constant           (Bohr^2)  = 4.2643E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2940.335203174217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2913.213665238442
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2886.092127302668
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         288.598393234695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.584904840428
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 573

 Acceptance ratio <level 1>        (%)  =  68.2864
 Acceptance ratio <levels 1-2>     (%)  =  23.0780
 Diffusion constant           (Bohr^2)  = 4.4925E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3008.054521234671
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2845.940810372594
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2683.827099510516
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.570358891947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.514514984524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 574

 Acceptance ratio <level 1>        (%)  =  68.2803
 Acceptance ratio <levels 1-2>     (%)  =  23.2454
 Diffusion constant           (Bohr^2)  = 4.6636E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3010.677522230193
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3042.017831255297
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3073.358140280401
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.580370614300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.615824922963
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 575

 Acceptance ratio <level 1>        (%)  =  68.4598
 Acceptance ratio <levels 1-2>     (%)  =  23.1376
 Diffusion constant           (Bohr^2)  = 4.4803E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2982.065445458340
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2959.998683912894
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2937.931922367447
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.995954315079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.459223613992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 576

 Acceptance ratio <level 1>        (%)  =  68.3343
 Acceptance ratio <levels 1-2>     (%)  =  23.0311
 Diffusion constant           (Bohr^2)  = 4.8617E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2989.345277739986
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2959.382487677685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2929.419697615383
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.074109508999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.464522511992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 577

 Acceptance ratio <level 1>        (%)  =  68.3724
 Acceptance ratio <levels 1-2>     (%)  =  23.2403
 Diffusion constant           (Bohr^2)  = 5.0290E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2991.323898005777
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2893.885301891551
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2796.446705777325
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.402716383056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.469349649708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 578

 Acceptance ratio <level 1>        (%)  =  68.2552
 Acceptance ratio <levels 1-2>     (%)  =  23.0818
 Diffusion constant           (Bohr^2)  = 4.5291E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2952.086202882464
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2942.825602422073
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2933.565001961682
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.315510075990
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.521135938483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 579

 Acceptance ratio <level 1>        (%)  =  68.3845
 Acceptance ratio <levels 1-2>     (%)  =  23.0687
 Diffusion constant           (Bohr^2)  = 4.5890E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      -22645.594640609943
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2990.942835940774
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3033.775731046082
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3076.608626151389
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      -25592.993239956846
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.198318765944
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.437327723107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      -25890.628886445895
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 580

 Acceptance ratio <level 1>        (%)  =  68.2785
 Acceptance ratio <levels 1-2>     (%)  =  23.1129
 Diffusion constant           (Bohr^2)  = 4.6810E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2981.719333822653
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2901.546929362038
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2821.374524901421
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.427495626670
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.360039234196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 581

 Acceptance ratio <level 1>        (%)  =  68.1915
 Acceptance ratio <levels 1-2>     (%)  =  23.0725
 Diffusion constant           (Bohr^2)  = 4.7869E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3000.336632331543
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2942.497653313410
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2884.658674295276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         288.569005096243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.296520898050
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 582

 Acceptance ratio <level 1>        (%)  =  68.2161
 Acceptance ratio <levels 1-2>     (%)  =  23.1236
 Diffusion constant           (Bohr^2)  = 4.2347E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2991.031298701414
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2937.879222017579
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2884.727145333743
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.288002905764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.301680940955
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 583

 Acceptance ratio <level 1>        (%)  =  68.3180
 Acceptance ratio <levels 1-2>     (%)  =  23.1017
 Diffusion constant           (Bohr^2)  = 4.9706E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2989.827887805428
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2995.116752333125
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3000.405616860822
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.913774894929
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.403226881754
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 584

 Acceptance ratio <level 1>        (%)  =  68.2845
 Acceptance ratio <levels 1-2>     (%)  =  23.0046
 Diffusion constant           (Bohr^2)  = 4.5871E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2986.761490856334
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2924.714073362129
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2862.666655867925
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.145712142924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.335323515912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 585

 Acceptance ratio <level 1>        (%)  =  68.1152
 Acceptance ratio <levels 1-2>     (%)  =  22.9897
 Diffusion constant           (Bohr^2)  = 4.5917E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3015.408111880957
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3029.797393648032
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3044.186675415106
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         291.837389398067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.475172777863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 586

 Acceptance ratio <level 1>        (%)  =  68.1613
 Acceptance ratio <levels 1-2>     (%)  =  23.1157
 Diffusion constant           (Bohr^2)  = 4.5189E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2995.570021407786
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3083.654647962577
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3171.739274517367
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.922438079247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.536008698027
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 587

 Acceptance ratio <level 1>        (%)  =  68.5677
 Acceptance ratio <levels 1-2>     (%)  =  23.1315
 Diffusion constant           (Bohr^2)  = 4.3549E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2944.525753906441
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2977.681766191643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3010.837778476846
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         291.175203186659
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.506343141215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 588

 Acceptance ratio <level 1>        (%)  =  68.4742
 Acceptance ratio <levels 1-2>     (%)  =  22.9990
 Diffusion constant           (Bohr^2)  = 3.9432E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2938.434692745094
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2931.113999648308
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2923.793306551524
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         291.055402974170
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.443115828275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 589

 Acceptance ratio <level 1>        (%)  =  68.1055
 Acceptance ratio <levels 1-2>     (%)  =  23.0046
 Diffusion constant           (Bohr^2)  = 4.3097E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2967.133255768011
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2988.703913347545
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3010.274570927080
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         291.573023162302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.646323982962
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 590

 Acceptance ratio <level 1>        (%)  =  68.2106
 Acceptance ratio <levels 1-2>     (%)  =  23.0069
 Diffusion constant           (Bohr^2)  = 4.4298E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2984.333177189202
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3031.760578234406
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3079.187979279608
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.541912754093
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.561784085482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 591

 Acceptance ratio <level 1>        (%)  =  68.2906
 Acceptance ratio <levels 1-2>     (%)  =  23.0036
 Diffusion constant           (Bohr^2)  = 4.1128E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2982.781975766233
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2924.996157565873
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2867.210339365513
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.288756965375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.558142771397
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 592

 Acceptance ratio <level 1>        (%)  =  68.1645
 Acceptance ratio <levels 1-2>     (%)  =  23.0241
 Diffusion constant           (Bohr^2)  = 4.6957E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2975.584138610551
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2944.698503905708
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2913.812869200864
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         288.718566877157
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.536435304284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 593

 Acceptance ratio <level 1>        (%)  =  68.2241
 Acceptance ratio <levels 1-2>     (%)  =  22.9980
 Diffusion constant           (Bohr^2)  = 4.6104E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2977.214847708995
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3026.782247380766
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3076.349647052537
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.991638845431
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.614655412810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 594

 Acceptance ratio <level 1>        (%)  =  68.0585
 Acceptance ratio <levels 1-2>     (%)  =  22.9446
 Diffusion constant           (Bohr^2)  = 4.6828E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3003.620726930689
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        4657.194845977418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        6310.768965024152
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.496679106954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.622546758807
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 595

 Acceptance ratio <level 1>        (%)  =  68.2092
 Acceptance ratio <levels 1-2>     (%)  =  22.9055
 Diffusion constant           (Bohr^2)  = 4.8584E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2947.699557123036
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2824.324229528368
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2700.948901933701
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.421591035259
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.534161936095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 596

 Acceptance ratio <level 1>        (%)  =  68.2427
 Acceptance ratio <levels 1-2>     (%)  =  23.0352
 Diffusion constant           (Bohr^2)  = 4.3562E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2963.267735411734
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3002.511022244524
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3041.754309077314
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.375666815810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.735773641182
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 597

 Acceptance ratio <level 1>        (%)  =  68.2487
 Acceptance ratio <levels 1-2>     (%)  =  23.1845
 Diffusion constant           (Bohr^2)  = 4.8890E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2948.436289950008
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2888.890258889264
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2829.344227828520
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.856889479873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.638497199762
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 598

 Acceptance ratio <level 1>        (%)  =  68.2938
 Acceptance ratio <levels 1-2>     (%)  =  22.8781
 Diffusion constant           (Bohr^2)  = 4.0019E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2963.706294486676
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3005.003479296011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3046.300664105344
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         291.488666336407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.602612012404
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 599

 Acceptance ratio <level 1>        (%)  =  68.1287
 Acceptance ratio <levels 1-2>     (%)  =  22.9339
 Diffusion constant           (Bohr^2)  = 4.7215E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2947.346451878673
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2840.309919733497
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2733.273387588321
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         289.903953469164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.784863627819
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 600

 Acceptance ratio <level 1>        (%)  =  68.3012
 Acceptance ratio <levels 1-2>     (%)  =  22.9683
 Diffusion constant           (Bohr^2)  = 4.6892E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2961.956548616717
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2941.210062459324
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2920.463576301931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         290.962439255581
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.772198816718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 601

 Acceptance ratio <level 1>        (%)  =  68.1357
 Acceptance ratio <levels 1-2>     (%)  =  22.8092
 Diffusion constant           (Bohr^2)  = 4.5086E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3006.200498490665
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2945.313219865296
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2884.425941239927
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         293.188942584517
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.621259198139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 602

 Acceptance ratio <level 1>        (%)  =  68.2771
 Acceptance ratio <levels 1-2>     (%)  =  22.9520
 Diffusion constant           (Bohr^2)  = 3.8127E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2989.300058996922
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3361.466920971481
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3733.633782946043
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.028655676127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.615664879228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 603

 Acceptance ratio <level 1>        (%)  =  68.4440
 Acceptance ratio <levels 1-2>     (%)  =  23.0362
 Diffusion constant           (Bohr^2)  = 4.6050E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3031.123842264984
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2911.662155204811
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2792.200468144637
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.852973786951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.603001659820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 604

 Acceptance ratio <level 1>        (%)  =  68.2817
 Acceptance ratio <levels 1-2>     (%)  =  22.8883
 Diffusion constant           (Bohr^2)  = 4.8811E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2998.917486283288
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2903.048191202916
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2807.178896122544
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.853478157425
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.559175562572
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 605

 Acceptance ratio <level 1>        (%)  =  68.0878
 Acceptance ratio <levels 1-2>     (%)  =  22.8971
 Diffusion constant           (Bohr^2)  = 4.3358E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2962.670294190116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3246.925495250075
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3531.180696310032
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         293.792583429710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.458072564148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2500


 =========================================================================
 In block : 606

 Acceptance ratio <level 1>        (%)  =  68.2529
 Acceptance ratio <levels 1-2>     (%)  =  22.8195
 Diffusion constant           (Bohr^2)  = 4.8618E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3016.884702699379
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3077.992695806383
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3139.100688913389
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.836800966316
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.791041119786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 607

 Acceptance ratio <level 1>        (%)  =  68.1571
 Acceptance ratio <levels 1-2>     (%)  =  22.8441
 Diffusion constant           (Bohr^2)  = 4.4565E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3008.276720578400
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3020.873321527369
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3033.469922476336
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.254243465751
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.631403774529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 608

 Acceptance ratio <level 1>        (%)  =  68.3138
 Acceptance ratio <levels 1-2>     (%)  =  23.1203
 Diffusion constant           (Bohr^2)  = 4.5814E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2985.005241307239
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3108.007529258936
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3231.009817210632
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         292.917232907733
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.563167250434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 609

 Acceptance ratio <level 1>        (%)  =  68.2868
 Acceptance ratio <levels 1-2>     (%)  =  22.8683
 Diffusion constant           (Bohr^2)  = 4.3647E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2983.766267373830
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2957.404767285366
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2931.043267196902
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         293.310858056892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.584802476874
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 610

 Acceptance ratio <level 1>        (%)  =  68.2320
 Acceptance ratio <levels 1-2>     (%)  =  22.8213
 Diffusion constant           (Bohr^2)  = 4.1560E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3033.221085194744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2910.740034061255
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2788.258982927766
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.465362035265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.642178937682
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 611

 Acceptance ratio <level 1>        (%)  =  68.1975
 Acceptance ratio <levels 1-2>     (%)  =  22.9181
 Diffusion constant           (Bohr^2)  = 4.3244E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2992.660977878496
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2950.176499976817
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2907.692022075137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         293.011206592443
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.566434612280
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 612

 Acceptance ratio <level 1>        (%)  =  67.9864
 Acceptance ratio <levels 1-2>     (%)  =  22.7795
 Diffusion constant           (Bohr^2)  = 4.2813E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3003.062037794070
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2902.920038168567
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2802.778038543066
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.690604088969
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.640231987672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 613

 Acceptance ratio <level 1>        (%)  =  68.3301
 Acceptance ratio <levels 1-2>     (%)  =  22.7702
 Diffusion constant           (Bohr^2)  = 4.7756E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2998.501608194947
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3038.195487993927
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3077.889367792905
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.368077818276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.697380579106
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 614

 Acceptance ratio <level 1>        (%)  =  68.3082
 Acceptance ratio <levels 1-2>     (%)  =  22.8278
 Diffusion constant           (Bohr^2)  = 4.5283E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2958.800994130066
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2890.489832042023
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2822.178669953979
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         293.461375053958
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.625196971721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 615

 Acceptance ratio <level 1>        (%)  =  68.1980
 Acceptance ratio <levels 1-2>     (%)  =  22.8199
 Diffusion constant           (Bohr^2)  = 4.2472E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2977.108229579595
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2922.391424881793
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2867.674620183995
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         293.298943452523
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.740091992405
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 616

 Acceptance ratio <level 1>        (%)  =  68.1878
 Acceptance ratio <levels 1-2>     (%)  =  22.8618
 Diffusion constant           (Bohr^2)  = 4.4092E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3009.722663072588
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2843.020397036571
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2676.318131000555
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.589264160022
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.760600907458
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 617

 Acceptance ratio <level 1>        (%)  =  68.3092
 Acceptance ratio <levels 1-2>     (%)  =  22.9478
 Diffusion constant           (Bohr^2)  = 4.9373E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3001.209248459552
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2911.402886729909
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2821.596525000266
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.028992735551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.779858277066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 618

 Acceptance ratio <level 1>        (%)  =  68.3138
 Acceptance ratio <levels 1-2>     (%)  =  22.9288
 Diffusion constant           (Bohr^2)  = 3.6666E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3032.980425599384
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3068.024424199723
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3103.068422800063
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.445664867025
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.916315657514
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 619

 Acceptance ratio <level 1>        (%)  =  68.2375
 Acceptance ratio <levels 1-2>     (%)  =  22.8046
 Diffusion constant           (Bohr^2)  = 4.4600E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3029.881321162582
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3042.878826897622
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3055.876332632661
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.668365053906
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.995811325814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 620

 Acceptance ratio <level 1>        (%)  =  68.2622
 Acceptance ratio <levels 1-2>     (%)  =  22.7516
 Diffusion constant           (Bohr^2)  = 4.4764E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3012.330969481521
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3119.612216676303
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3226.893463871084
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.163255857863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.916913420995
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 621

 Acceptance ratio <level 1>        (%)  =  68.1050
 Acceptance ratio <levels 1-2>     (%)  =  22.7576
 Diffusion constant           (Bohr^2)  = 4.2227E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3015.002147778909
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3035.212450182920
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3055.422752586933
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.102429154071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.928043515570
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 622

 Acceptance ratio <level 1>        (%)  =  68.2338
 Acceptance ratio <levels 1-2>     (%)  =  22.8367
 Diffusion constant           (Bohr^2)  = 4.7400E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2999.912978897505
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2986.875690590931
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2973.838402284357
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.618038191702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.848899165278
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 623

 Acceptance ratio <level 1>        (%)  =  68.6463
 Acceptance ratio <levels 1-2>     (%)  =  22.9748
 Diffusion constant           (Bohr^2)  = 4.1364E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2939.602167360763
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2951.611254712326
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2963.620342063889
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.326207906456
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.840354380830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 624

 Acceptance ratio <level 1>        (%)  =  68.1245
 Acceptance ratio <levels 1-2>     (%)  =  22.7706
 Diffusion constant           (Bohr^2)  = 4.4879E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2925.027023219454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2890.970722319687
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2856.914421419917
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.323466221275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.854939654153
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 625

 Acceptance ratio <level 1>        (%)  =  68.0766
 Acceptance ratio <levels 1-2>     (%)  =  22.6637
 Diffusion constant           (Bohr^2)  = 5.0225E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2998.789269163424
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.794840847711
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3120.800412531999
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.429547439443
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.775931039422
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 626

 Acceptance ratio <level 1>        (%)  =  68.1738
 Acceptance ratio <levels 1-2>     (%)  =  22.7465
 Diffusion constant           (Bohr^2)  = 4.3430E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3037.338136220732
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2835.265539927665
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2633.192943634597
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.512769597351
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.838909035503
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 627

 Acceptance ratio <level 1>        (%)  =  68.0911
 Acceptance ratio <levels 1-2>     (%)  =  22.8460
 Diffusion constant           (Bohr^2)  = 4.5094E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3027.311210394808
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3045.422477384661
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3063.533744374514
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.279901940554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.848842361619
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 628

 Acceptance ratio <level 1>        (%)  =  68.3101
 Acceptance ratio <levels 1-2>     (%)  =  22.8511
 Diffusion constant           (Bohr^2)  = 4.2958E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3035.668373148719
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2907.323821410433
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2778.979269672147
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         294.376862938262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.878086709264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 629

 Acceptance ratio <level 1>        (%)  =  68.0232
 Acceptance ratio <levels 1-2>     (%)  =  22.6600
 Diffusion constant           (Bohr^2)  = 4.3113E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2995.399182995092
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3002.035177740610
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3008.671172486128
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.191927640522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.934504224305
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 630

 Acceptance ratio <level 1>        (%)  =  68.0887
 Acceptance ratio <levels 1-2>     (%)  =  22.7916
 Diffusion constant           (Bohr^2)  = 4.6212E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3020.935782829234
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3004.653018233551
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2988.370253637868
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         295.919149219599
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.005871381418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 631

 Acceptance ratio <level 1>        (%)  =  68.1031
 Acceptance ratio <levels 1-2>     (%)  =  22.7576
 Diffusion constant           (Bohr^2)  = 4.1558E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2999.991115018457
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3110.385434190740
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3220.779753363025
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.758035981638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.908652056850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 632

 Acceptance ratio <level 1>        (%)  =  68.1594
 Acceptance ratio <levels 1-2>     (%)  =  22.6456
 Diffusion constant           (Bohr^2)  = 4.7520E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -815440.158528485801
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3035.999849745294
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3104.482170817999
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3172.964491890704
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -818432.614141637576
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.093279890017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.166650270752
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -818737.874071798287
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 633

 Acceptance ratio <level 1>        (%)  =  68.1380
 Acceptance ratio <levels 1-2>     (%)  =  22.6493
 Diffusion constant           (Bohr^2)  = 4.1905E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3042.705938708276
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2972.398862643466
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2902.091786578655
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.489533941869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.079925204498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 634

 Acceptance ratio <level 1>        (%)  =  67.8567
 Acceptance ratio <levels 1-2>     (%)  =  22.7665
 Diffusion constant           (Bohr^2)  = 4.1819E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       18518.498450941490
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3036.981770944833
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2847.032880959127
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2657.083990973423
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       15525.060916590526
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.132184208858
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.926494065240
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       15219.002238316429
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 635

 Acceptance ratio <level 1>        (%)  =  68.0985
 Acceptance ratio <levels 1-2>     (%)  =  22.6404
 Diffusion constant           (Bohr^2)  = 4.2737E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3059.056689024167
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3073.484355683393
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3087.912022342620
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.766036393924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.973544064547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 636

 Acceptance ratio <level 1>        (%)  =  68.0539
 Acceptance ratio <levels 1-2>     (%)  =  22.7121
 Diffusion constant           (Bohr^2)  = 4.0610E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        7091.071338958902
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3072.885645992299
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3094.655895423342
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3116.426144854386
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        4061.729929560473
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.467307961909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.001820002329
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        3755.260801596235
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 637

 Acceptance ratio <level 1>        (%)  =  67.8478
 Acceptance ratio <levels 1-2>     (%)  =  22.5246
 Diffusion constant           (Bohr^2)  = 4.8645E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3317.318342369902
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3052.265880661149
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2953.228915523717
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2854.191950386284
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         308.596698302624
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.572514302859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.042484166298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.981699833467
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 638

 Acceptance ratio <level 1>        (%)  =  68.1441
 Acceptance ratio <levels 1-2>     (%)  =  22.7762
 Diffusion constant           (Bohr^2)  = 4.3688E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3472.302926827233
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3064.584006632748
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.295583563769
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3054.007160494791
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         451.263156788356
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.095284639534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.893763093496
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         145.274109055326
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 639

 Acceptance ratio <level 1>        (%)  =  68.1143
 Acceptance ratio <levels 1-2>     (%)  =  22.6102
 Diffusion constant           (Bohr^2)  = 4.6634E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       50148.541130809550
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3024.906220686695
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3075.744101939074
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3126.581983191454
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       47167.179146716720
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.103584451532
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.985423373896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       46862.090138891290
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 640

 Acceptance ratio <level 1>        (%)  =  68.0980
 Acceptance ratio <levels 1-2>     (%)  =  22.6209
 Diffusion constant           (Bohr^2)  = 4.6446E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3011.346324741025
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3109.852016794873
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3208.357708848721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.338974968373
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.983689233093
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 641

 Acceptance ratio <level 1>        (%)  =  67.9501
 Acceptance ratio <levels 1-2>     (%)  =  22.4912
 Diffusion constant           (Bohr^2)  = 3.9957E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3048.678361696949
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3047.287622085388
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3045.896882473826
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.845409961191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.121159465929
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 642

 Acceptance ratio <level 1>        (%)  =  68.0529
 Acceptance ratio <levels 1-2>     (%)  =  22.4674
 Diffusion constant           (Bohr^2)  = 4.4055E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3036.879309512168
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2994.472395375117
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2952.065481238067
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.823719604583
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.894920207742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 643

 Acceptance ratio <level 1>        (%)  =  68.0115
 Acceptance ratio <levels 1-2>     (%)  =  22.7255
 Diffusion constant           (Bohr^2)  = 4.1196E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3038.931542024179
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3277.504285014667
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3516.077028005155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.631103768709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.853024838487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 644

 Acceptance ratio <level 1>        (%)  =  68.1013
 Acceptance ratio <levels 1-2>     (%)  =  22.6325
 Diffusion constant           (Bohr^2)  = 4.2360E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3028.550918588590
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2905.493087418643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2782.435256248697
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.873087685071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.826447184979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 645

 Acceptance ratio <level 1>        (%)  =  68.0962
 Acceptance ratio <levels 1-2>     (%)  =  22.5693
 Diffusion constant           (Bohr^2)  = 4.2932E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3011.576551902498
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2904.882513934719
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2798.188475966939
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.637572020257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.952694943801
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 646

 Acceptance ratio <level 1>        (%)  =  68.1092
 Acceptance ratio <levels 1-2>     (%)  =  22.6177
 Diffusion constant           (Bohr^2)  = 3.8036E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3017.208762769831
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.057016206432
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3100.905269643033
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.882904105074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.845575938763
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 647

 Acceptance ratio <level 1>        (%)  =  68.0483
 Acceptance ratio <levels 1-2>     (%)  =  22.6144
 Diffusion constant           (Bohr^2)  = 4.4732E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2991.696015359897
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2979.974132938489
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2968.252250517080
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.284801934139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.788340521081
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 648

 Acceptance ratio <level 1>        (%)  =  68.0906
 Acceptance ratio <levels 1-2>     (%)  =  22.5711
 Diffusion constant           (Bohr^2)  = 4.1281E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2989.250064445650
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2956.302619632391
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2923.355174819133
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.025530520154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.963079613172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 649

 Acceptance ratio <level 1>        (%)  =  67.9585
 Acceptance ratio <levels 1-2>     (%)  =  22.6893
 Diffusion constant           (Bohr^2)  = 4.4394E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2977.248008623639
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2935.663179706196
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2894.078350788753
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         296.473150189306
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.917619252467
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 650

 Acceptance ratio <level 1>        (%)  =  67.9692
 Acceptance ratio <levels 1-2>     (%)  =  22.5284
 Diffusion constant           (Bohr^2)  = 4.1062E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3045.222885732019
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2990.707972107546
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2936.193058483072
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.323097633709
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.003146493173
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 651

 Acceptance ratio <level 1>        (%)  =  68.1352
 Acceptance ratio <levels 1-2>     (%)  =  22.5665
 Diffusion constant           (Bohr^2)  = 4.3311E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    82016578.783840760589
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3069.453756388608
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3117.992781457332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3166.531806526058
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    82013552.874320968986
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.130839676018
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.915616785560
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    82013245.827864497900
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 652

 Acceptance ratio <level 1>        (%)  =  68.0762
 Acceptance ratio <levels 1-2>     (%)  =  22.4386
 Diffusion constant           (Bohr^2)  = 4.3801E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3079.096326296091
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2999.095672985216
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2919.095019674342
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.366853306496
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.021300712943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 653

 Acceptance ratio <level 1>        (%)  =  68.1329
 Acceptance ratio <levels 1-2>     (%)  =  22.5409
 Diffusion constant           (Bohr^2)  = 4.1985E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3049.334177944957
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2877.738650689748
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2706.143123434540
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.233489559026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.087543169434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 654

 Acceptance ratio <level 1>        (%)  =  68.0711
 Acceptance ratio <levels 1-2>     (%)  =  22.6339
 Diffusion constant           (Bohr^2)  = 4.4667E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3054.345992593243
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3147.690065170656
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3241.034137748069
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.147698379444
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.950680097749
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 655

 Acceptance ratio <level 1>        (%)  =  68.1506
 Acceptance ratio <levels 1-2>     (%)  =  22.6032
 Diffusion constant           (Bohr^2)  = 4.2364E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3073.236500237185
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3018.909701311200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2964.582902385215
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.980729290123
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.960685370317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 656

 Acceptance ratio <level 1>        (%)  =  68.2120
 Acceptance ratio <levels 1-2>     (%)  =  22.5219
 Diffusion constant           (Bohr^2)  = 4.6262E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3018.383520962992
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3071.726741732576
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3125.069962502159
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.639077109918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.034506876067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 657

 Acceptance ratio <level 1>        (%)  =  68.0032
 Acceptance ratio <levels 1-2>     (%)  =  22.5009
 Diffusion constant           (Bohr^2)  = 3.8865E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3027.221542542328
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3091.516586172270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3155.811629802212
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.404842195534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.032307997868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 658

 Acceptance ratio <level 1>        (%)  =  67.8478
 Acceptance ratio <levels 1-2>     (%)  =  22.3465
 Diffusion constant           (Bohr^2)  = 3.6243E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3044.928475956636
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3157.648954570284
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3270.369433183931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         297.810569444835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.082220467695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 659

 Acceptance ratio <level 1>        (%)  =  67.8813
 Acceptance ratio <levels 1-2>     (%)  =  22.3419
 Diffusion constant           (Bohr^2)  = 3.5235E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3025.764220077410
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.718864188808
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3093.673508300208
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.121437676738
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.045201043090
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 660

 Acceptance ratio <level 1>        (%)  =  68.0092
 Acceptance ratio <levels 1-2>     (%)  =  22.5153
 Diffusion constant           (Bohr^2)  = 4.2549E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3018.749984851725
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3302.215190720992
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3585.680396590260
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.005367285760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.015163666998
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 661

 Acceptance ratio <level 1>        (%)  =  67.9134
 Acceptance ratio <levels 1-2>     (%)  =  22.4302
 Diffusion constant           (Bohr^2)  = 3.9336E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3044.529487814841
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3006.246700805181
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2967.963913795522
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         298.323277480979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.028556996246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 662

 Acceptance ratio <level 1>        (%)  =  67.9571
 Acceptance ratio <levels 1-2>     (%)  =  22.4028
 Diffusion constant           (Bohr^2)  = 4.2822E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      237796.306760599691
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3084.312562659321
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3154.084705092113
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3223.856847524905
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      234755.538434534275
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.259669106705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.864213639495
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      234445.414551788010
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 663

 Acceptance ratio <level 1>        (%)  =  68.0171
 Acceptance ratio <levels 1-2>     (%)  =  22.4102
 Diffusion constant           (Bohr^2)  = 4.1300E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       55316.697360230690
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3093.427922462244
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2951.772553113447
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2810.117183764650
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       52266.813674362311
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.359613354911
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.974602753290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       51958.479458254114
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 664

 Acceptance ratio <level 1>        (%)  =  68.0650
 Acceptance ratio <levels 1-2>     (%)  =  22.3400
 Diffusion constant           (Bohr^2)  = 4.1155E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3097.567042916150
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3086.209366369293
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3074.851689822437
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.791292882669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.994535582746
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 665

 Acceptance ratio <level 1>        (%)  =  68.0664
 Acceptance ratio <levels 1-2>     (%)  =  22.4530
 Diffusion constant           (Bohr^2)  = 4.0676E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3096.560367289760
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3143.744545082454
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3190.928722875147
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.727960488639
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.013889998105
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 666

 Acceptance ratio <level 1>        (%)  =  67.8134
 Acceptance ratio <levels 1-2>     (%)  =  22.3340
 Diffusion constant           (Bohr^2)  = 4.1365E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3028.423913416118
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2976.462544496927
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2924.501175577737
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.015673154037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.065757783625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 667

 Acceptance ratio <level 1>        (%)  =  67.9162
 Acceptance ratio <levels 1-2>     (%)  =  22.2582
 Diffusion constant           (Bohr^2)  = 4.0602E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3094.838717600936
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2913.216969426815
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2731.595221252692
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.164538306159
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.945376156452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 668

 Acceptance ratio <level 1>        (%)  =  68.1357
 Acceptance ratio <levels 1-2>     (%)  =  22.4600
 Diffusion constant           (Bohr^2)  = 3.9298E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3073.541630261454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3188.553072924242
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3303.564515587029
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.616991616104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.882988183612
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 669

 Acceptance ratio <level 1>        (%)  =  68.0548
 Acceptance ratio <levels 1-2>     (%)  =  22.4554
 Diffusion constant           (Bohr^2)  = 3.9247E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3072.465472838627
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2949.290124793625
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2826.114776748625
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.468409905459
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.974452008910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 670

 Acceptance ratio <level 1>        (%)  =  68.1078
 Acceptance ratio <levels 1-2>     (%)  =  22.4744
 Diffusion constant           (Bohr^2)  = 4.0488E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    55552353.779865548015
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3086.462124812078
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3147.084306380030
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3207.706487947983
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    55549310.861977323890
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.222405710172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.064961649600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    55549001.574609979987
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 671

 Acceptance ratio <level 1>        (%)  =  67.7809
 Acceptance ratio <levels 1-2>     (%)  =  22.3763
 Diffusion constant           (Bohr^2)  = 4.5359E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3086.349584610539
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2931.931226602824
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2777.512868595109
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.858170920231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.957961079735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 672

 Acceptance ratio <level 1>        (%)  =  67.8469
 Acceptance ratio <levels 1-2>     (%)  =  22.3624
 Diffusion constant           (Bohr^2)  = 4.5144E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3065.102467879309
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3044.298127395618
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3023.493786911927
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         299.821258243967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.950158088895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 673

 Acceptance ratio <level 1>        (%)  =  67.9325
 Acceptance ratio <levels 1-2>     (%)  =  22.3833
 Diffusion constant           (Bohr^2)  = 4.8492E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3085.859895116486
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3142.068856123292
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3198.277817130099
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.259492395720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.017934060230
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 674

 Acceptance ratio <level 1>        (%)  =  67.9050
 Acceptance ratio <levels 1-2>     (%)  =  22.4233
 Diffusion constant           (Bohr^2)  = 4.7576E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3091.827305337216
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3108.073112851681
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3124.318920366145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.814916979216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.110506639370
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 675

 Acceptance ratio <level 1>        (%)  =  68.1427
 Acceptance ratio <levels 1-2>     (%)  =  22.4572
 Diffusion constant           (Bohr^2)  = 4.2507E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3082.716228514133
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2965.420464681000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2848.124700847868
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.600636129540
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.076789182822
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 676

 Acceptance ratio <level 1>        (%)  =  67.9227
 Acceptance ratio <levels 1-2>     (%)  =  22.3884
 Diffusion constant           (Bohr^2)  = 4.1921E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3065.058757909887
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2980.915881546081
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2896.773005182276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.557518282744
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.185741962810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 677

 Acceptance ratio <level 1>        (%)  =  67.8116
 Acceptance ratio <levels 1-2>     (%)  =  22.3898
 Diffusion constant           (Bohr^2)  = 4.4378E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3062.840735589017
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3149.387538232485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3235.934340875952
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.643890744983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.272912957070
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 678

 Acceptance ratio <level 1>        (%)  =  68.0636
 Acceptance ratio <levels 1-2>     (%)  =  22.4070
 Diffusion constant           (Bohr^2)  = 3.8579E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3058.319018694208
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2966.956329684742
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2875.593640675275
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.112859461948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.121618332945
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 679

 Acceptance ratio <level 1>        (%)  =  67.8478
 Acceptance ratio <levels 1-2>     (%)  =  22.3977
 Diffusion constant           (Bohr^2)  = 4.1391E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3075.662701887670
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2938.711594734094
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2801.760487580517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.931897401910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.220224810339
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 680

 Acceptance ratio <level 1>        (%)  =  67.9571
 Acceptance ratio <levels 1-2>     (%)  =  22.3340
 Diffusion constant           (Bohr^2)  = 4.2431E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3056.079937338390
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3075.081835991524
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3094.083734644659
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.774675240398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.056818451453
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 681

 Acceptance ratio <level 1>        (%)  =  68.0864
 Acceptance ratio <levels 1-2>     (%)  =  22.3861
 Diffusion constant           (Bohr^2)  = 4.4713E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3083.649249286902
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3155.866560615962
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3228.083871945023
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.672949659466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.202503289202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 682

 Acceptance ratio <level 1>        (%)  =  68.0501
 Acceptance ratio <levels 1-2>     (%)  =  22.3926
 Diffusion constant           (Bohr^2)  = 4.4023E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3083.524897006854
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.466345687766
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3035.407794368679
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.494834370354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.154143199771
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 683

 Acceptance ratio <level 1>        (%)  =  67.9413
 Acceptance ratio <levels 1-2>     (%)  =  22.5242
 Diffusion constant           (Bohr^2)  = 3.9674E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3091.260031806714
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3173.215112245314
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3255.170192683912
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.997146914283
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.284426007304
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 684

 Acceptance ratio <level 1>        (%)  =  67.7209
 Acceptance ratio <levels 1-2>     (%)  =  22.2368
 Diffusion constant           (Bohr^2)  = 4.4490E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3087.456742383996
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2939.016468995123
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2790.576195606249
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.070235637231
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.336980549659
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 685

 Acceptance ratio <level 1>        (%)  =  68.0185
 Acceptance ratio <levels 1-2>     (%)  =  22.3405
 Diffusion constant           (Bohr^2)  = 4.4743E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3041.796893240971
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3100.719430874841
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3159.641968508711
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.360658731787
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.216445798183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 686

 Acceptance ratio <level 1>        (%)  =  68.1385
 Acceptance ratio <levels 1-2>     (%)  =  22.1708
 Diffusion constant           (Bohr^2)  = 4.2323E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3069.144775026506
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3206.384657714291
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3343.624540402075
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.068454277275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.228325465444
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 687

 Acceptance ratio <level 1>        (%)  =  68.0246
 Acceptance ratio <levels 1-2>     (%)  =  22.2196
 Diffusion constant           (Bohr^2)  = 4.4249E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3043.354096910203
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3072.537181921410
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3101.720266932618
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.892964637050
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.329068488463
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 688

 Acceptance ratio <level 1>        (%)  =  67.9357
 Acceptance ratio <levels 1-2>     (%)  =  22.2121
 Diffusion constant           (Bohr^2)  = 4.6501E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3038.341860927856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3171.550919441406
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3304.759977954956
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.153677651144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.223069768207
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 689

 Acceptance ratio <level 1>        (%)  =  68.0343
 Acceptance ratio <levels 1-2>     (%)  =  22.3717
 Diffusion constant           (Bohr^2)  = 4.3727E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3062.193049764096
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2968.228317301701
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2874.263584839307
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         300.945937841045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.095592059202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 690

 Acceptance ratio <level 1>        (%)  =  67.8078
 Acceptance ratio <levels 1-2>     (%)  =  22.3386
 Diffusion constant           (Bohr^2)  = 4.1830E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3066.405290812127
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2978.533584812605
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2890.661878813084
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.662481320045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.168575513992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 691

 Acceptance ratio <level 1>        (%)  =  67.8934
 Acceptance ratio <levels 1-2>     (%)  =  22.2545
 Diffusion constant           (Bohr^2)  = 4.5708E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3069.257944091273
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2965.085820209621
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2860.913696327969
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         303.012955933084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.283146683035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 692

 Acceptance ratio <level 1>        (%)  =  67.9985
 Acceptance ratio <levels 1-2>     (%)  =  22.2652
 Diffusion constant           (Bohr^2)  = 4.1273E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3083.861714921064
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3334.413015532343
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3584.964316143622
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.978043980169
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.267231721715
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 693

 Acceptance ratio <level 1>        (%)  =  68.2217
 Acceptance ratio <levels 1-2>     (%)  =  22.3577
 Diffusion constant           (Bohr^2)  = 4.0127E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3088.328440505138
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3171.780836201475
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3255.233231897814
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.886678179782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.264561015374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 694

 Acceptance ratio <level 1>        (%)  =  67.9376
 Acceptance ratio <levels 1-2>     (%)  =  22.5223
 Diffusion constant           (Bohr^2)  = 4.0890E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3101.621122483476
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3158.377450837502
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3215.133779191530
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.741100261932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.244983065953
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 695

 Acceptance ratio <level 1>        (%)  =  67.9715
 Acceptance ratio <levels 1-2>     (%)  =  22.1322
 Diffusion constant           (Bohr^2)  = 4.0045E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3092.771821300527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3078.424898172987
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3064.077975045447
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         303.009746947685
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.194326357882
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 696

 Acceptance ratio <level 1>        (%)  =  68.0501
 Acceptance ratio <levels 1-2>     (%)  =  22.3823
 Diffusion constant           (Bohr^2)  = 4.1783E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3076.283112519964
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3066.053135079797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3055.823157639629
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.878503289492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.196700516385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 697

 Acceptance ratio <level 1>        (%)  =  68.0580
 Acceptance ratio <levels 1-2>     (%)  =  22.4405
 Diffusion constant           (Bohr^2)  = 4.4501E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3084.199023728146
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2995.730941662478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2907.262859596810
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.576092151934
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.169097844759
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 698

 Acceptance ratio <level 1>        (%)  =  67.8650
 Acceptance ratio <levels 1-2>     (%)  =  22.3256
 Diffusion constant           (Bohr^2)  = 4.6368E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3094.570140079049
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3186.168452089223
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3277.766764099396
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         303.170896231385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.254127790224
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 699

 Acceptance ratio <level 1>        (%)  =  68.1413
 Acceptance ratio <levels 1-2>     (%)  =  22.3498
 Diffusion constant           (Bohr^2)  = 4.4894E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3103.294728259620
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3205.741537888286
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3308.188347516952
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         304.350995623324
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.297691733928
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 700

 Acceptance ratio <level 1>        (%)  =  68.0134
 Acceptance ratio <levels 1-2>     (%)  =  22.3042
 Diffusion constant           (Bohr^2)  = 4.0152E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3098.321828232970
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3132.314857470701
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3166.307886708433
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.157354445775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.375104615160
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 701

 Acceptance ratio <level 1>        (%)  =  67.7404
 Acceptance ratio <levels 1-2>     (%)  =  22.1777
 Diffusion constant           (Bohr^2)  = 4.2048E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3046.253624320718
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3005.190404244132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2964.127184167547
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.725350079870
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.377419527898
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 702

 Acceptance ratio <level 1>        (%)  =  67.9674
 Acceptance ratio <levels 1-2>     (%)  =  22.3600
 Diffusion constant           (Bohr^2)  = 3.8303E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3062.135954291398
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3093.421606080033
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3124.707257868671
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.016516184472
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.148325940251
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 703

 Acceptance ratio <level 1>        (%)  =  67.9227
 Acceptance ratio <levels 1-2>     (%)  =  22.1810
 Diffusion constant           (Bohr^2)  = 4.1886E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3070.471093749784
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3179.071355087328
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3287.671616424871
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.778886727056
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.271963370571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 704

 Acceptance ratio <level 1>        (%)  =  67.9688
 Acceptance ratio <levels 1-2>     (%)  =  22.2247
 Diffusion constant           (Bohr^2)  = 4.3195E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3080.500880981959
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3009.025099660078
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2937.549318338197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.582159518020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.329289948661
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 705

 Acceptance ratio <level 1>        (%)  =  67.8799
 Acceptance ratio <levels 1-2>     (%)  =  22.0964
 Diffusion constant           (Bohr^2)  = 4.5528E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3086.240316568024
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3098.530546168559
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3110.820775769095
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         304.750941506143
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.324912005247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 706

 Acceptance ratio <level 1>        (%)  =  67.9678
 Acceptance ratio <levels 1-2>     (%)  =  22.1475
 Diffusion constant           (Bohr^2)  = 4.7394E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3047.573516116389
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3029.680459239225
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3011.787402362060
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.974934694533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.308608134895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 707

 Acceptance ratio <level 1>        (%)  =  67.9204
 Acceptance ratio <levels 1-2>     (%)  =  22.3405
 Diffusion constant           (Bohr^2)  = 4.5955E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3037.566129711446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2981.339498644086
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2925.112867576727
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         303.786206198080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.434348413725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 708

 Acceptance ratio <level 1>        (%)  =  67.9074
 Acceptance ratio <levels 1-2>     (%)  =  22.2326
 Diffusion constant           (Bohr^2)  = 4.6023E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3057.490168139246
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3038.378345811234
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3019.266523483222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.179925125939
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.421146860887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 709

 Acceptance ratio <level 1>        (%)  =  67.7841
 Acceptance ratio <levels 1-2>     (%)  =  22.2666
 Diffusion constant           (Bohr^2)  = 4.2221E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3047.362561363964
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3205.483759015645
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3363.604956667327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         301.837700577622
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.359965236080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 710

 Acceptance ratio <level 1>        (%)  =  67.9315
 Acceptance ratio <levels 1-2>     (%)  =  22.2554
 Diffusion constant           (Bohr^2)  = 4.2067E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3057.514442433973
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2933.265656687145
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2809.016870940316
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.420738586129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.320386686650
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 711

 Acceptance ratio <level 1>        (%)  =  67.8990
 Acceptance ratio <levels 1-2>     (%)  =  22.0568
 Diffusion constant           (Bohr^2)  = 4.3586E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3126.534447635485
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3113.329922826530
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3100.125398017576
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         303.693303743526
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.317988773145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 712

 Acceptance ratio <level 1>        (%)  =  67.8395
 Acceptance ratio <levels 1-2>     (%)  =  22.0926
 Diffusion constant           (Bohr^2)  = 4.7171E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        5174.778840991245
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3088.999695305846
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2906.387467041127
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2723.775238776409
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        2129.323382279269
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.085269387328
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.238225756764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        1818.999887135177
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 713

 Acceptance ratio <level 1>        (%)  =  68.0301
 Acceptance ratio <levels 1-2>     (%)  =  22.2972
 Diffusion constant           (Bohr^2)  = 4.6004E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3076.655465923332
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3193.731140319540
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3310.806814715748
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         302.629425609384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.435073864761
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 714

 Acceptance ratio <level 1>        (%)  =  67.9325
 Acceptance ratio <levels 1-2>     (%)  =  22.1103
 Diffusion constant           (Bohr^2)  = 4.1372E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3120.222332276117
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3232.207818611522
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3344.193304946927
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         304.782162990019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.492081667962
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 715

 Acceptance ratio <level 1>        (%)  =  67.9632
 Acceptance ratio <levels 1-2>     (%)  =  22.1670
 Diffusion constant           (Bohr^2)  = 4.1131E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3098.476766621826
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3058.690513578685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3018.904260535544
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.105863646907
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.473162695222
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 716

 Acceptance ratio <level 1>        (%)  =  67.9688
 Acceptance ratio <levels 1-2>     (%)  =  22.2028
 Diffusion constant           (Bohr^2)  = 4.0274E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3123.924133489110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3153.607537787578
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3183.290942086047
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.512549805424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.338318424845
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 717

 Acceptance ratio <level 1>        (%)  =  67.9185
 Acceptance ratio <levels 1-2>     (%)  =  22.0912
 Diffusion constant           (Bohr^2)  = 4.1923E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3093.929848298054
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3097.266135249363
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3100.602422200670
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.871338512441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.375436312294
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 718

 Acceptance ratio <level 1>        (%)  =  67.9353
 Acceptance ratio <levels 1-2>     (%)  =  22.2159
 Diffusion constant           (Bohr^2)  = 4.2605E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3085.000732550759
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3054.278702254535
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3023.556671958311
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         304.504592165202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.376497157365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 719

 Acceptance ratio <level 1>        (%)  =  67.8790
 Acceptance ratio <levels 1-2>     (%)  =  22.0847
 Diffusion constant           (Bohr^2)  = 4.2431E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3075.850106729634
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3053.112915205357
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3030.375723681084
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.064178312726
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.308928453396
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 720

 Acceptance ratio <level 1>        (%)  =  68.0627
 Acceptance ratio <levels 1-2>     (%)  =  22.2131
 Diffusion constant           (Bohr^2)  = 4.2722E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3070.616941458031
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3198.260143215448
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3325.903344972866
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.026306596729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.340768864489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 721

 Acceptance ratio <level 1>        (%)  =  67.7288
 Acceptance ratio <levels 1-2>     (%)  =  22.0485
 Diffusion constant           (Bohr^2)  = 4.0574E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3087.258181619793
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3152.746783721132
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3218.235385822471
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         303.596136448762
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.433995548710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 722

 Acceptance ratio <level 1>        (%)  =  67.9520
 Acceptance ratio <levels 1-2>     (%)  =  22.2452
 Diffusion constant           (Bohr^2)  = 4.1274E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3080.629809271560
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3081.437515570448
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3082.245221869335
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.530373720018
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.466117302264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 723

 Acceptance ratio <level 1>        (%)  =  67.8139
 Acceptance ratio <levels 1-2>     (%)  =  22.0466
 Diffusion constant           (Bohr^2)  = 4.2872E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3073.642827618442
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3275.960155431485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3478.277483244527
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         304.075862122315
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.405391504712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 724

 Acceptance ratio <level 1>        (%)  =  67.7060
 Acceptance ratio <levels 1-2>     (%)  =  22.1461
 Diffusion constant           (Bohr^2)  = 4.1534E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3107.907648888795
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3197.806933939735
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3287.706218990673
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.734127037736
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.352443081798
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 725

 Acceptance ratio <level 1>        (%)  =  67.7953
 Acceptance ratio <levels 1-2>     (%)  =  22.0522
 Diffusion constant           (Bohr^2)  = 4.3675E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3101.195103549248
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3125.737935986451
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3150.280768423653
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.461303829144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.229600392667
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 726

 Acceptance ratio <level 1>        (%)  =  67.7223
 Acceptance ratio <levels 1-2>     (%)  =  21.9685
 Diffusion constant           (Bohr^2)  = 4.4312E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3115.431894961640
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2962.285781789514
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2809.139668617389
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.716960765202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.209798119483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 727

 Acceptance ratio <level 1>        (%)  =  67.7600
 Acceptance ratio <levels 1-2>     (%)  =  21.9624
 Diffusion constant           (Bohr^2)  = 4.6001E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3136.295186454121
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2951.454401924695
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2766.613617395268
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.409199647915
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.288460885492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 728

 Acceptance ratio <level 1>        (%)  =  68.0604
 Acceptance ratio <levels 1-2>     (%)  =  22.0401
 Diffusion constant           (Bohr^2)  = 3.9397E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3060.833406302248
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2968.348717519065
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2875.864028735882
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.580483280900
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.358734222427
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 729

 Acceptance ratio <level 1>        (%)  =  67.8813
 Acceptance ratio <levels 1-2>     (%)  =  22.0015
 Diffusion constant           (Bohr^2)  = 4.6904E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3082.552952565282
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3067.823550847173
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3053.094149129061
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.234535343710
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.286252136725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 730

 Acceptance ratio <level 1>        (%)  =  67.9929
 Acceptance ratio <levels 1-2>     (%)  =  22.1289
 Diffusion constant           (Bohr^2)  = 4.1372E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3088.322876540696
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3042.130369237096
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2995.937861933496
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.733891440298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.338888286375
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 731

 Acceptance ratio <level 1>        (%)  =  67.8999
 Acceptance ratio <levels 1-2>     (%)  =  22.1201
 Diffusion constant           (Bohr^2)  = 4.5952E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3124.319917674634
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3305.339615609091
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3486.359313543549
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.608386585174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.386657327826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 732

 Acceptance ratio <level 1>        (%)  =  67.8158
 Acceptance ratio <levels 1-2>     (%)  =  22.0140
 Diffusion constant           (Bohr^2)  = 3.9781E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3135.066027171194
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3264.117464887550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3393.168902603907
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.886226190595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.405051631601
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 733

 Acceptance ratio <level 1>        (%)  =  67.9501
 Acceptance ratio <levels 1-2>     (%)  =  22.0499
 Diffusion constant           (Bohr^2)  = 4.9420E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3134.377999883810
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3519.872174243416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3905.366348603023
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.477309861835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.360154059948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 734

 Acceptance ratio <level 1>        (%)  =  67.8241
 Acceptance ratio <levels 1-2>     (%)  =  21.9271
 Diffusion constant           (Bohr^2)  = 4.3175E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3111.545780155162
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3054.094725737661
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2996.643671320159
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.341688938701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.440799267008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 735

 Acceptance ratio <level 1>        (%)  =  67.7390
 Acceptance ratio <levels 1-2>     (%)  =  22.0489
 Diffusion constant           (Bohr^2)  = 4.1580E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3092.730675150033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3207.383315871266
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3322.035956592499
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.043214313340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.410730122627
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 736

 Acceptance ratio <level 1>        (%)  =  67.7400
 Acceptance ratio <levels 1-2>     (%)  =  22.0252
 Diffusion constant           (Bohr^2)  = 3.7293E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3100.434789320703
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3139.952654015266
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3179.470518709830
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.046740054364
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.481480493910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 737

 Acceptance ratio <level 1>        (%)  =  68.0901
 Acceptance ratio <levels 1-2>     (%)  =  22.1298
 Diffusion constant           (Bohr^2)  = 3.7651E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3097.626740764745
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3356.021549990204
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3614.416359215666
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.324039288060
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.436572186474
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 738

 Acceptance ratio <level 1>        (%)  =  67.5493
 Acceptance ratio <levels 1-2>     (%)  =  22.0912
 Diffusion constant           (Bohr^2)  = 4.5335E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3090.803443410800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3054.015108377574
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3017.226773344345
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.231295975258
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.499376894595
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 739

 Acceptance ratio <level 1>        (%)  =  67.8502
 Acceptance ratio <levels 1-2>     (%)  =  22.0280
 Diffusion constant           (Bohr^2)  = 4.5421E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3122.677628640246
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3357.781254918379
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3592.884881196513
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.088279480860
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.464628169297
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 740

 Acceptance ratio <level 1>        (%)  =  67.8190
 Acceptance ratio <levels 1-2>     (%)  =  21.9824
 Diffusion constant           (Bohr^2)  = 3.9942E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3124.123140809326
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3143.813142388153
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3163.503143966981
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.752839757010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.473784832218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 741

 Acceptance ratio <level 1>        (%)  =  67.7809
 Acceptance ratio <levels 1-2>     (%)  =  21.7964
 Diffusion constant           (Bohr^2)  = 3.9911E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3144.014272748403
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3156.227137505563
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3168.440002262725
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.053133080842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.580977100477
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 742

 Acceptance ratio <level 1>        (%)  =  67.8864
 Acceptance ratio <levels 1-2>     (%)  =  21.9820
 Diffusion constant           (Bohr^2)  = 3.8657E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3119.018003661462
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2925.214064841184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2731.410126020908
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.129179664520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.541811000816
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 743

 Acceptance ratio <level 1>        (%)  =  67.9018
 Acceptance ratio <levels 1-2>     (%)  =  22.0610
 Diffusion constant           (Bohr^2)  = 4.1059E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3164.785144269113
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3355.602458154727
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3546.419772040340
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.768563287620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.390934502277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 744

 Acceptance ratio <level 1>        (%)  =  67.8981
 Acceptance ratio <levels 1-2>     (%)  =  21.9317
 Diffusion constant           (Bohr^2)  = 4.3758E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3144.158818560555
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3033.977582547916
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2923.796346535276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.240112099216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.296395269199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 745

 Acceptance ratio <level 1>        (%)  =  67.9432
 Acceptance ratio <levels 1-2>     (%)  =  21.8876
 Diffusion constant           (Bohr^2)  = 4.0498E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3130.726437677066
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3128.899380082001
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3127.072322486937
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.595035516613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.324103734134
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 746

 Acceptance ratio <level 1>        (%)  =  67.8176
 Acceptance ratio <levels 1-2>     (%)  =  21.9396
 Diffusion constant           (Bohr^2)  = 3.9168E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3140.375801885883
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3165.411785182672
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3190.447768479462
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.303704890827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.529298653971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 747

 Acceptance ratio <level 1>        (%)  =  67.7590
 Acceptance ratio <levels 1-2>     (%)  =  22.0703
 Diffusion constant           (Bohr^2)  = 4.0640E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3095.751344083831
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3245.061694756077
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3394.372045428323
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         305.425528078363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.414613588168
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 748

 Acceptance ratio <level 1>        (%)  =  67.7892
 Acceptance ratio <levels 1-2>     (%)  =  22.0229
 Diffusion constant           (Bohr^2)  = 4.4071E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3136.420642096544
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2953.202393663632
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2769.984145230722
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.690627893181
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.555394127988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 749

 Acceptance ratio <level 1>        (%)  =  67.9246
 Acceptance ratio <levels 1-2>     (%)  =  22.0559
 Diffusion constant           (Bohr^2)  = 3.8904E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -885167.307502025738
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3100.254410822316
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3196.972158239467
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3293.689905656617
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -888224.017676254152
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.322415682829
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.530119649801
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -888539.870211586822
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 750

 Acceptance ratio <level 1>        (%)  =  67.8032
 Acceptance ratio <levels 1-2>     (%)  =  21.9173
 Diffusion constant           (Bohr^2)  = 4.5389E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3133.285568711913
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3057.978593652118
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2982.671618592323
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.200279395395
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.526149797052
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 751

 Acceptance ratio <level 1>        (%)  =  67.5028
 Acceptance ratio <levels 1-2>     (%)  =  21.9103
 Diffusion constant           (Bohr^2)  = 4.2798E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3131.996476762170
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3063.720306118025
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2995.444135473881
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.494450336509
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.547420062133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 752

 Acceptance ratio <level 1>        (%)  =  67.7158
 Acceptance ratio <levels 1-2>     (%)  =  21.8955
 Diffusion constant           (Bohr^2)  = 4.6659E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3169.349236730448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2987.616881991783
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2805.884527253118
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.871550581259
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.586148511287
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 753

 Acceptance ratio <level 1>        (%)  =  67.9064
 Acceptance ratio <levels 1-2>     (%)  =  21.9173
 Diffusion constant           (Bohr^2)  = 4.2477E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3122.915536401421
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3019.543979668517
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2916.172422935613
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.513408003138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.466065334790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 754

 Acceptance ratio <level 1>        (%)  =  67.8902
 Acceptance ratio <levels 1-2>     (%)  =  22.0703
 Diffusion constant           (Bohr^2)  = 4.6513E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3118.904896060968
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3213.534120372227
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3308.163344683484
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.871854166011
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.484129818343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 755

 Acceptance ratio <level 1>        (%)  =  67.5539
 Acceptance ratio <levels 1-2>     (%)  =  21.7759
 Diffusion constant           (Bohr^2)  = 4.3342E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3112.413063629075
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.118677161722
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3005.824290694369
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.905659044633
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.458768151112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 756

 Acceptance ratio <level 1>        (%)  =  67.9576
 Acceptance ratio <levels 1-2>     (%)  =  21.9708
 Diffusion constant           (Bohr^2)  = 4.4567E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3120.682384197741
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2986.097466744726
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2851.512549291711
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.567167200877
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.337067541468
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 757

 Acceptance ratio <level 1>        (%)  =  67.6660
 Acceptance ratio <levels 1-2>     (%)  =  21.9378
 Diffusion constant           (Bohr^2)  = 4.4364E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    13670452.005527591333
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3108.531488046292
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3098.547832719764
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3088.564177393235
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    13667387.018276141956
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.068425578255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.444838452708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    13667071.505012113601
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 758

 Acceptance ratio <level 1>        (%)  =  67.7176
 Acceptance ratio <levels 1-2>     (%)  =  21.8308
 Diffusion constant           (Bohr^2)  = 4.5090E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -775717.998845622409
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3134.637947278479
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        8832.058365928706
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =       14529.478784578929
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -778809.092556306976
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.791566956451
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.499266744720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -779125.383390008006
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 759

 Acceptance ratio <level 1>        (%)  =  67.8930
 Acceptance ratio <levels 1-2>     (%)  =  21.8890
 Diffusion constant           (Bohr^2)  = 4.0906E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       -6196.725903830806
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3119.484332619260
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3270.180812654272
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3420.877292689283
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       -9272.665999856195
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.634125904196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.488955456520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       -9589.789081216913
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 760

 Acceptance ratio <level 1>        (%)  =  67.7781
 Acceptance ratio <levels 1-2>     (%)  =  21.9945
 Diffusion constant           (Bohr^2)  = 4.2937E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3126.660804339594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3207.005458217404
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3287.350112095216
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.557608680374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.419249335867
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 761

 Acceptance ratio <level 1>        (%)  =  67.7683
 Acceptance ratio <levels 1-2>     (%)  =  22.0833
 Diffusion constant           (Bohr^2)  = 3.8638E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3151.218975840434
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3096.567087858616
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3041.915199876798
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.559568494040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.520229544563
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 762

 Acceptance ratio <level 1>        (%)  =  67.7637
 Acceptance ratio <levels 1-2>     (%)  =  21.8331
 Diffusion constant           (Bohr^2)  = 3.8693E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3152.261656434616
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3028.074193138703
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2903.886729842790
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.783141574818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.511105144715
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 763

 Acceptance ratio <level 1>        (%)  =  67.9004
 Acceptance ratio <levels 1-2>     (%)  =  21.8824
 Diffusion constant           (Bohr^2)  = 4.2244E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3119.104660535824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3074.035008239030
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3028.965355942235
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.493224901722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.426545153921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 764

 Acceptance ratio <level 1>        (%)  =  67.7567
 Acceptance ratio <levels 1-2>     (%)  =  22.0438
 Diffusion constant           (Bohr^2)  = 4.1234E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3154.999782505422
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3259.378998168756
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3363.758213832090
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.108450626665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.532321467257
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 765

 Acceptance ratio <level 1>        (%)  =  67.8618
 Acceptance ratio <levels 1-2>     (%)  =  21.8424
 Diffusion constant           (Bohr^2)  = 4.0639E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3152.446581344052
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3247.428342989184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3342.410104634317
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.600624077490
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.663279817494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 766

 Acceptance ratio <level 1>        (%)  =  67.5130
 Acceptance ratio <levels 1-2>     (%)  =  21.6764
 Diffusion constant           (Bohr^2)  = 3.5348E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3149.564345784525
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3097.751590965216
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3045.938836145907
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.324491992119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.641484812944
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 767

 Acceptance ratio <level 1>        (%)  =  67.7334
 Acceptance ratio <levels 1-2>     (%)  =  21.8941
 Diffusion constant           (Bohr^2)  = 4.0596E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3174.183063302502
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3051.215996478452
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2928.248929654403
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.476778771015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.646410037510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 768

 Acceptance ratio <level 1>        (%)  =  67.6177
 Acceptance ratio <levels 1-2>     (%)  =  21.7360
 Diffusion constant           (Bohr^2)  = 4.2537E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3141.742145709594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3006.351768927377
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2870.961392145160
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.441854899858
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.604398016071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 769

 Acceptance ratio <level 1>        (%)  =  67.7609
 Acceptance ratio <levels 1-2>     (%)  =  21.8071
 Diffusion constant           (Bohr^2)  = 3.7467E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3106.425674379269
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3026.232815718768
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2946.039957058265
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.207548640181
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.606605029701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 770

 Acceptance ratio <level 1>        (%)  =  67.4907
 Acceptance ratio <levels 1-2>     (%)  =  21.8345
 Diffusion constant           (Bohr^2)  = 4.0489E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3096.015779663573
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3042.857373055581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2989.698966447590
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         306.360388963854
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.679126478751
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 771

 Acceptance ratio <level 1>        (%)  =  67.5898
 Acceptance ratio <levels 1-2>     (%)  =  22.0168
 Diffusion constant           (Bohr^2)  = 4.5013E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3132.487805192412
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3011.039841894719
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2889.591878597026
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         307.367117197420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.629046333165
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 772

 Acceptance ratio <level 1>        (%)  =  67.8432
 Acceptance ratio <levels 1-2>     (%)  =  21.9838
 Diffusion constant           (Bohr^2)  = 3.8677E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3125.899922617434
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3051.169261098418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2976.438599579402
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.369478108666
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.636753003604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 773

 Acceptance ratio <level 1>        (%)  =  67.7851
 Acceptance ratio <levels 1-2>     (%)  =  21.8415
 Diffusion constant           (Bohr^2)  = 4.6856E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3144.288949225097
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3162.088498885479
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3179.888048545859
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.258336641286
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.725484043437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 774

 Acceptance ratio <level 1>        (%)  =  67.8976
 Acceptance ratio <levels 1-2>     (%)  =  21.7918
 Diffusion constant           (Bohr^2)  = 4.5406E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    33100775.086219839752
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3173.693317729493
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3127.916169303541
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3082.139020877588
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    33097644.937138710171
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.333618568283
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.698921064842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    33097323.904599074274
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 775

 Acceptance ratio <level 1>        (%)  =  67.5995
 Acceptance ratio <levels 1-2>     (%)  =  21.7871
 Diffusion constant           (Bohr^2)  = 4.2008E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3176.841504900599
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3165.647310984122
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3154.453117067645
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.602118025587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.773869484828
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 776

 Acceptance ratio <level 1>        (%)  =  67.7818
 Acceptance ratio <levels 1-2>     (%)  =  21.9452
 Diffusion constant           (Bohr^2)  = 4.4951E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3166.211991864416
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3115.660077998732
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3065.108164133048
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.776498298295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.561666920649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 777

 Acceptance ratio <level 1>        (%)  =  67.6516
 Acceptance ratio <levels 1-2>     (%)  =  21.7411
 Diffusion constant           (Bohr^2)  = 4.6352E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    46843725.182264208794
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3146.215542162010
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3306.813057934973
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3467.410573707936
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    46840622.510958649218
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.658222077279
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.555416545694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    46840304.297320015728
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 778

 Acceptance ratio <level 1>        (%)  =  67.7906
 Acceptance ratio <levels 1-2>     (%)  =  21.8662
 Diffusion constant           (Bohr^2)  = 3.8258E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3144.170290150391
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3135.059567674139
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3125.948845197887
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.563894189288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.642619578263
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 779

 Acceptance ratio <level 1>        (%)  =  67.7544
 Acceptance ratio <levels 1-2>     (%)  =  21.9480
 Diffusion constant           (Bohr^2)  = 4.5584E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3143.139261623993
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3070.972190268794
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2998.805118913594
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.794567176890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.761031451460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 780

 Acceptance ratio <level 1>        (%)  =  67.9553
 Acceptance ratio <levels 1-2>     (%)  =  21.8173
 Diffusion constant           (Bohr^2)  = 4.0512E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3110.853028235131
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3091.429527856648
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3072.006027478166
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.034481764172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.627010459041
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 781

 Acceptance ratio <level 1>        (%)  =  67.7260
 Acceptance ratio <levels 1-2>     (%)  =  21.9866
 Diffusion constant           (Bohr^2)  = 4.5838E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3143.557734473117
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3153.565552576651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3163.573370680184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.717757613564
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.627076624975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 782

 Acceptance ratio <level 1>        (%)  =  67.7665
 Acceptance ratio <levels 1-2>     (%)  =  21.8592
 Diffusion constant           (Bohr^2)  = 4.4060E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3158.825734172894
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3105.431837794712
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3052.037941416531
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.894959945667
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.613743103000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 783

 Acceptance ratio <level 1>        (%)  =  67.8092
 Acceptance ratio <levels 1-2>     (%)  =  21.7294
 Diffusion constant           (Bohr^2)  = 3.9004E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3154.565923119132
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2997.999967321547
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2841.434011523962
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.620331582383
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.681172087314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 784

 Acceptance ratio <level 1>        (%)  =  67.7600
 Acceptance ratio <levels 1-2>     (%)  =  21.8108
 Diffusion constant           (Bohr^2)  = 4.2580E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3139.821437677094
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3156.250943871701
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3172.680450066309
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         308.899353677806
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.670552207410
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 785

 Acceptance ratio <level 1>        (%)  =  67.8869
 Acceptance ratio <levels 1-2>     (%)  =  21.8527
 Diffusion constant           (Bohr^2)  = 4.4338E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3138.407014342537
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3113.755323669342
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3089.103632996146
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.039539263592
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.676954632144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 786

 Acceptance ratio <level 1>        (%)  =  67.6195
 Acceptance ratio <levels 1-2>     (%)  =  21.7671
 Diffusion constant           (Bohr^2)  = 3.9060E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3172.875732224423
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3113.574122936470
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3054.272513648517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.689754750626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.855380948008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 787

 Acceptance ratio <level 1>        (%)  =  67.7069
 Acceptance ratio <levels 1-2>     (%)  =  21.7457
 Diffusion constant           (Bohr^2)  = 3.8919E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3151.991016867882
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3062.330336963103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2972.669657058324
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.847664137342
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.895970734613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 788

 Acceptance ratio <level 1>        (%)  =  67.7660
 Acceptance ratio <levels 1-2>     (%)  =  21.9094
 Diffusion constant           (Bohr^2)  = 4.0895E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    -4045231.539181726519
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3152.579013966500
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3128.706247073560
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3104.833480180622
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    -4048340.573959098663
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.088592196610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.803953038557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    -4048659.466504335403
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 789

 Acceptance ratio <level 1>        (%)  =  67.7372
 Acceptance ratio <levels 1-2>     (%)  =  21.8913
 Diffusion constant           (Bohr^2)  = 4.1188E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3152.097636364592
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3170.695941611887
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3189.294246859182
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.603970054578
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.669664502721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 790

 Acceptance ratio <level 1>        (%)  =  67.7446
 Acceptance ratio <levels 1-2>     (%)  =  21.8708
 Diffusion constant           (Bohr^2)  = 3.8135E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3140.927662703864
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3303.867893832412
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3466.808124960961
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.961117520298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.670518019918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 791

 Acceptance ratio <level 1>        (%)  =  67.5818
 Acceptance ratio <levels 1-2>     (%)  =  21.7039
 Diffusion constant           (Bohr^2)  = 3.9046E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3146.719368843770
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2999.919392009065
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2853.119415174359
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.197639658292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.708424467576
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 792

 Acceptance ratio <level 1>        (%)  =  67.5172
 Acceptance ratio <levels 1-2>     (%)  =  21.6411
 Diffusion constant           (Bohr^2)  = 4.2546E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3132.770832906544
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3076.001925620162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3019.233018333781
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.249050039155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.707574966841
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 793

 Acceptance ratio <level 1>        (%)  =  67.7325
 Acceptance ratio <levels 1-2>     (%)  =  21.7341
 Diffusion constant           (Bohr^2)  = 4.1598E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3113.545291924437
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3004.704321195519
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2895.863350466600
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.421019183787
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.786364089971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 794

 Acceptance ratio <level 1>        (%)  =  67.5837
 Acceptance ratio <levels 1-2>     (%)  =  21.8197
 Diffusion constant           (Bohr^2)  = 4.2836E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3133.624411074706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3025.406960852971
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2917.189510631237
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.485058333898
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.779450650238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 795

 Acceptance ratio <level 1>        (%)  =  67.6995
 Acceptance ratio <levels 1-2>     (%)  =  21.8378
 Diffusion constant           (Bohr^2)  = 4.5729E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     2583001.167486141901
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3161.054529487922
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3072.500756208904
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2983.946982929885
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     2579883.657193248160
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.393172213514
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.637227553866
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     2579564.626793480944
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 796

 Acceptance ratio <level 1>        (%)  =  67.6683
 Acceptance ratio <levels 1-2>     (%)  =  21.7992
 Diffusion constant           (Bohr^2)  = 4.4026E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3191.061934522002
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3149.271965014562
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3107.481995507123
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.752723253418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.685009040760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 797

 Acceptance ratio <level 1>        (%)  =  67.8241
 Acceptance ratio <levels 1-2>     (%)  =  21.7457
 Diffusion constant           (Bohr^2)  = 4.5173E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3147.063707478124
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3585.890586423368
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4024.717465368613
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.305801241850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.557030466282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 798

 Acceptance ratio <level 1>        (%)  =  67.8506
 Acceptance ratio <levels 1-2>     (%)  =  21.8132
 Diffusion constant           (Bohr^2)  = 4.2669E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3154.425509308152
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3183.949975397611
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3213.474441487069
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.069523295082
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.635959502324
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 799

 Acceptance ratio <level 1>        (%)  =  67.7539
 Acceptance ratio <levels 1-2>     (%)  =  21.8043
 Diffusion constant           (Bohr^2)  = 4.8445E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       -7706.144523192719
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3131.468859420773
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3069.278726212523
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3007.088593004273
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      -10794.069146019621
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.027925798476
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.568430318951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      -11113.665502137052
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 800

 Acceptance ratio <level 1>        (%)  =  67.6149
 Acceptance ratio <levels 1-2>     (%)  =  21.6081
 Diffusion constant           (Bohr^2)  = 4.3636E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3150.241433406929
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3044.890584367482
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2939.539735328035
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.623010997823
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.658612978206
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 801

 Acceptance ratio <level 1>        (%)  =  67.6535
 Acceptance ratio <levels 1-2>     (%)  =  21.7536
 Diffusion constant           (Bohr^2)  = 4.2180E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3142.326218122935
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3164.901847876233
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3187.477477629533
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.222969708517
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.710459114529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 802

 Acceptance ratio <level 1>        (%)  =  67.7418
 Acceptance ratio <levels 1-2>     (%)  =  21.7680
 Diffusion constant           (Bohr^2)  = 4.0189E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3400.478224110168
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3131.628389129230
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3048.118638946088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2964.608888762947
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         312.394071574809
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.711503325904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.636716969818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          -6.954148720914
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 803

 Acceptance ratio <level 1>        (%)  =  67.5019
 Acceptance ratio <levels 1-2>     (%)  =  21.6574
 Diffusion constant           (Bohr^2)  = 4.0855E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3472.584625936222
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3186.632702682555
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2992.521817799731
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2798.410932916906
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         329.496159847538
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.189098015935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.650661656275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           9.656400175328
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 804

 Acceptance ratio <level 1>        (%)  =  67.4721
 Acceptance ratio <levels 1-2>     (%)  =  21.6564
 Diffusion constant           (Bohr^2)  = 4.5495E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3279.507577090206
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3177.766118561044
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3184.337473687200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3190.908828813354
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         145.285695123033
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.447633757504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.638691348396
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        -173.800629982867
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 805

 Acceptance ratio <level 1>        (%)  =  67.7706
 Acceptance ratio <levels 1-2>     (%)  =  21.8052
 Diffusion constant           (Bohr^2)  = 4.4382E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3430.044745830358
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3151.816028047119
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3202.663667636065
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3253.511307225011
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         321.772954377109
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.138922994050
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.613312183840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           2.020719199219
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 806

 Acceptance ratio <level 1>        (%)  =  67.7488
 Acceptance ratio <levels 1-2>     (%)  =  21.7001
 Diffusion constant           (Bohr^2)  = 4.3315E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3468.547090700532
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3190.849924883116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3160.467820582011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3130.085716280906
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         321.241402411287
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.293355308223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.661978767862
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.286068335202
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 807

 Acceptance ratio <level 1>        (%)  =  67.8548
 Acceptance ratio <levels 1-2>     (%)  =  21.7485
 Diffusion constant           (Bohr^2)  = 4.1528E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3149.064294649856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3029.517950922638
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2909.971607195419
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.211670519923
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.695989813420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 808

 Acceptance ratio <level 1>        (%)  =  67.7865
 Acceptance ratio <levels 1-2>     (%)  =  21.6839
 Diffusion constant           (Bohr^2)  = 4.7535E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3130.384620310583
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3064.700962873686
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2999.017305436788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.071342063819
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.687048394414
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 809

 Acceptance ratio <level 1>        (%)  =  67.7572
 Acceptance ratio <levels 1-2>     (%)  =  21.7318
 Diffusion constant           (Bohr^2)  = 4.3246E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3178.482699607101
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3157.237887384470
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3135.993075161839
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.828455843654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.701596679922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 810

 Acceptance ratio <level 1>        (%)  =  67.6111
 Acceptance ratio <levels 1-2>     (%)  =  21.6313
 Diffusion constant           (Bohr^2)  = 4.1749E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3179.332972404319
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3168.509759791967
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3157.686547179613
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.683398595844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.721472111671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 811

 Acceptance ratio <level 1>        (%)  =  67.7046
 Acceptance ratio <levels 1-2>     (%)  =  21.6220
 Diffusion constant           (Bohr^2)  = 4.5812E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3202.691444917096
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3166.154150181932
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3129.616855446768
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.937788515054
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.738065335143
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 812

 Acceptance ratio <level 1>        (%)  =  67.6604
 Acceptance ratio <levels 1-2>     (%)  =  21.7001
 Diffusion constant           (Bohr^2)  = 4.9179E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        5331.786331829865
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3155.445849619865
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3156.016702784595
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3156.587555949324
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        2219.884718803869
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.515716872767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.692821654133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        1897.676180276970
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 813

 Acceptance ratio <level 1>        (%)  =  67.7465
 Acceptance ratio <levels 1-2>     (%)  =  21.6341
 Diffusion constant           (Bohr^2)  = 4.0495E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    -3928310.134627902880
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3160.094682973825
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3127.486209714953
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3094.877736456079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    -3931426.685074282344
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.143481036335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.822967028804
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    -3931746.651522346772
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 814

 Acceptance ratio <level 1>        (%)  =  67.7055
 Acceptance ratio <levels 1-2>     (%)  =  21.6997
 Diffusion constant           (Bohr^2)  = 4.5649E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3169.976152075844
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3031.438086697911
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2892.900021319979
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.360484651941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.849533971477
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 815

 Acceptance ratio <level 1>        (%)  =  67.6572
 Acceptance ratio <levels 1-2>     (%)  =  21.7736
 Diffusion constant           (Bohr^2)  = 4.4326E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3402.430178880484
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3121.537641977548
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3062.800353199415
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3004.063064421282
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         324.436773496806
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.918723910277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.839059467652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.678990118877
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 816

 Acceptance ratio <level 1>        (%)  =  67.8158
 Acceptance ratio <levels 1-2>     (%)  =  21.6908
 Diffusion constant           (Bohr^2)  = 4.4860E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3115.102710217812
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2999.065213629091
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2883.027717040370
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.423737931264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.819308915151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 817

 Acceptance ratio <level 1>        (%)  =  67.5033
 Acceptance ratio <levels 1-2>     (%)  =  21.6722
 Diffusion constant           (Bohr^2)  = 4.2034E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3120.861164157176
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3029.671211516342
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2938.481258875508
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.739444010129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.808653637582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 818

 Acceptance ratio <level 1>        (%)  =  67.6223
 Acceptance ratio <levels 1-2>     (%)  =  21.6504
 Diffusion constant           (Bohr^2)  = 4.0001E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3155.205227297414
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3088.000263752511
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3020.795300207608
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.168454513708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.817606578607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 819

 Acceptance ratio <level 1>        (%)  =  67.8353
 Acceptance ratio <levels 1-2>     (%)  =  21.8211
 Diffusion constant           (Bohr^2)  = 3.8081E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3170.633779897252
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3237.486073936052
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3304.338367974854
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         310.728909192153
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.852851225760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 820

 Acceptance ratio <level 1>        (%)  =  67.7804
 Acceptance ratio <levels 1-2>     (%)  =  21.5704
 Diffusion constant           (Bohr^2)  = 4.1546E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3188.291888429941
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3015.314355879964
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2842.336823329988
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.079992298386
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.873418031001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 821

 Acceptance ratio <level 1>        (%)  =  67.5047
 Acceptance ratio <levels 1-2>     (%)  =  21.6778
 Diffusion constant           (Bohr^2)  = 3.8649E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3149.848343992223
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3009.392970636730
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2868.937597281237
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.053250270178
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.850788597607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 822

 Acceptance ratio <level 1>        (%)  =  67.5507
 Acceptance ratio <levels 1-2>     (%)  =  21.6006
 Diffusion constant           (Bohr^2)  = 4.2496E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3147.491069783252
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3136.246428119375
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3125.001786455496
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.186587931948
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.716871982898
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 823

 Acceptance ratio <level 1>        (%)  =  67.5558
 Acceptance ratio <levels 1-2>     (%)  =  21.7560
 Diffusion constant           (Bohr^2)  = 4.2252E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3176.725752397662
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3079.996200793114
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2983.266649188567
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.469304992837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.833692636314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 824

 Acceptance ratio <level 1>        (%)  =  67.6595
 Acceptance ratio <levels 1-2>     (%)  =  21.5964
 Diffusion constant           (Bohr^2)  = 3.9542E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3188.364136346151
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3031.633283812235
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2874.902431278319
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.542625883492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.779497233215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 825

 Acceptance ratio <level 1>        (%)  =  67.5233
 Acceptance ratio <levels 1-2>     (%)  =  21.6085
 Diffusion constant           (Bohr^2)  = 3.9321E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3176.039801129275
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3111.121321029153
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3046.202840929031
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.896036968423
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.916708318492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 826

 Acceptance ratio <level 1>        (%)  =  67.7432
 Acceptance ratio <levels 1-2>     (%)  =  21.6829
 Diffusion constant           (Bohr^2)  = 4.0795E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3166.044497882568
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3251.337361895516
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3336.630225908462
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.221698816113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.951465353766
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 827

 Acceptance ratio <level 1>        (%)  =  67.5939
 Acceptance ratio <levels 1-2>     (%)  =  21.7490
 Diffusion constant           (Bohr^2)  = 4.3618E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3182.872110941304
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3073.500399957160
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2964.128688973015
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.968040584817
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.936357098485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 828

 Acceptance ratio <level 1>        (%)  =  67.7293
 Acceptance ratio <levels 1-2>     (%)  =  21.7285
 Diffusion constant           (Bohr^2)  = 4.2800E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       -6160.245773772701
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3130.071496568377
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3086.033404327839
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3041.995312087301
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       -9246.773033747206
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         309.648442347017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.937762308483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       -9565.359238402712
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 829

 Acceptance ratio <level 1>        (%)  =  67.9171
 Acceptance ratio <levels 1-2>     (%)  =  21.8066
 Diffusion constant           (Bohr^2)  = 4.7505E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        6709.601572063279
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3149.978878597176
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3084.651905125839
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3019.324931654503
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        3603.166930059971
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.452874151679
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.855461014855
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        3282.858594893439
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 830

 Acceptance ratio <level 1>        (%)  =  67.7441
 Acceptance ratio <levels 1-2>     (%)  =  21.6341
 Diffusion constant           (Bohr^2)  = 4.1993E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3156.140459969474
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3085.913107934430
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3015.685755899385
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.662336196716
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.981913008799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 831

 Acceptance ratio <level 1>        (%)  =  67.8734
 Acceptance ratio <levels 1-2>     (%)  =  21.6853
 Diffusion constant           (Bohr^2)  = 4.3561E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3188.402770305180
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3021.980234544414
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2855.557698783649
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.049412490600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.040132428935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 832

 Acceptance ratio <level 1>        (%)  =  67.5795
 Acceptance ratio <levels 1-2>     (%)  =  21.8508
 Diffusion constant           (Bohr^2)  = 4.1280E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3161.615068079459
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3147.351280209561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3133.087492339663
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.996672330482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.877091783583
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 833

 Acceptance ratio <level 1>        (%)  =  67.7474
 Acceptance ratio <levels 1-2>     (%)  =  21.5978
 Diffusion constant           (Bohr^2)  = 3.9406E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3186.588086591847
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3063.547614437606
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2940.507142283365
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.851615609433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.860557574930
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 834

 Acceptance ratio <level 1>        (%)  =  67.7390
 Acceptance ratio <levels 1-2>     (%)  =  21.5946
 Diffusion constant           (Bohr^2)  = 4.3343E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3181.597900742165
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3087.594925443366
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2993.591950144569
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.239643440603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.791661217971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 835

 Acceptance ratio <level 1>        (%)  =  67.7567
 Acceptance ratio <levels 1-2>     (%)  =  21.6955
 Diffusion constant           (Bohr^2)  = 4.2346E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3149.222006896357
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3115.434845823257
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3081.647684750156
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.932092737312
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.918868917654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 836

 Acceptance ratio <level 1>        (%)  =  67.6423
 Acceptance ratio <levels 1-2>     (%)  =  21.6495
 Diffusion constant           (Bohr^2)  = 4.1817E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     2684326.122599278111
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3165.553500422457
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3138.421816174602
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3111.290131926746
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     2681204.113335449249
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.522682833480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.861202711499
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     2680883.729449904989
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 837

 Acceptance ratio <level 1>        (%)  =  67.7116
 Acceptance ratio <levels 1-2>     (%)  =  21.7587
 Diffusion constant           (Bohr^2)  = 4.6137E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      275292.311262634932
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3149.059126325513
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3043.826141354392
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2938.593156383272
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      272186.796372903336
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.172115348762
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.815753514084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      271866.808504040469
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 838

 Acceptance ratio <level 1>        (%)  =  67.6446
 Acceptance ratio <levels 1-2>     (%)  =  21.7215
 Diffusion constant           (Bohr^2)  = 4.1475E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3155.261899568974
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3122.710800633361
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3090.159701697748
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.062399085538
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.872008388574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 839

 Acceptance ratio <level 1>        (%)  =  67.4549
 Acceptance ratio <levels 1-2>     (%)  =  21.5755
 Diffusion constant           (Bohr^2)  = 4.1657E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3154.456840934772
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3163.771223724545
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3173.085606514319
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         312.064281978358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.822584150652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 840

 Acceptance ratio <level 1>        (%)  =  67.7851
 Acceptance ratio <levels 1-2>     (%)  =  21.5774
 Diffusion constant           (Bohr^2)  = 3.9304E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3137.355780816667
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3036.222497656164
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2935.089214495660
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         311.326825900863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.009907794159
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 841

 Acceptance ratio <level 1>        (%)  =  67.5498
 Acceptance ratio <levels 1-2>     (%)  =  21.3184
 Diffusion constant           (Bohr^2)  = 3.7748E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3157.073244034805
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3055.641919081380
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2954.210594127956
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.441245973810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.917186969205
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 842

 Acceptance ratio <level 1>        (%)  =  67.6818
 Acceptance ratio <levels 1-2>     (%)  =  21.6578
 Diffusion constant           (Bohr^2)  = 4.5487E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3194.929379252244
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3333.254439950042
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3471.579500647838
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.426160035924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.948312606219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 843

 Acceptance ratio <level 1>        (%)  =  67.7976
 Acceptance ratio <levels 1-2>     (%)  =  21.4769
 Diffusion constant           (Bohr^2)  = 4.1723E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3208.415979995613
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3119.700060994167
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3030.984141992721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.592928431775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.037139956625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 844

 Acceptance ratio <level 1>        (%)  =  67.6776
 Acceptance ratio <levels 1-2>     (%)  =  21.5481
 Diffusion constant           (Bohr^2)  = 4.9430E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3223.753770322142
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3119.721184759162
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3015.688599196182
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.194076418005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.012403151019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 845

 Acceptance ratio <level 1>        (%)  =  67.8065
 Acceptance ratio <levels 1-2>     (%)  =  21.6955
 Diffusion constant           (Bohr^2)  = 4.9243E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3180.587648036517
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3088.685634496361
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2996.783620956205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.949755638216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.961756226594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 846

 Acceptance ratio <level 1>        (%)  =  67.7446
 Acceptance ratio <levels 1-2>     (%)  =  21.6183
 Diffusion constant           (Bohr^2)  = 4.1285E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3194.634555385017
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3250.527915469250
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3306.421275553483
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.058974186638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.943350539917
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 847

 Acceptance ratio <level 1>        (%)  =  67.7358
 Acceptance ratio <levels 1-2>     (%)  =  21.5011
 Diffusion constant           (Bohr^2)  = 4.2426E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    24631973.783801343292
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3178.919219624824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3197.046787755502
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3215.174355886179
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    24628838.408818319440
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         314.644654066185
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.885839953130
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    24628514.878324296325
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 848

 Acceptance ratio <level 1>        (%)  =  67.5605
 Acceptance ratio <levels 1-2>     (%)  =  21.4081
 Diffusion constant           (Bohr^2)  = 4.4194E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3451.497656778213
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3171.413314023378
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3055.865028315789
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2940.316742608199
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         323.628579348704
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.477309255653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.968053047115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.183217045936
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 849

 Acceptance ratio <level 1>        (%)  =  67.6767
 Acceptance ratio <levels 1-2>     (%)  =  21.6722
 Diffusion constant           (Bohr^2)  = 4.2955E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2673.479406512844
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3195.877780124233
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3061.329362576203
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2926.780945028171
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        -478.854137017520
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.323411072302
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.919740297818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        -803.097288387639
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 850

 Acceptance ratio <level 1>        (%)  =  67.7195
 Acceptance ratio <levels 1-2>     (%)  =  21.5685
 Diffusion constant           (Bohr^2)  = 4.4694E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3557.990308335567
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3182.595455819416
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3256.889472199396
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3331.183488579376
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         418.939089110021
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.069138531988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.048229904566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          94.821720673468
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 851

 Acceptance ratio <level 1>        (%)  =  67.5279
 Acceptance ratio <levels 1-2>     (%)  =  21.5086
 Diffusion constant           (Bohr^2)  = 4.6033E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3209.792547426597
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2950.295848462967
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2690.799149499338
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.581626276325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.010093545047
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 852

 Acceptance ratio <level 1>        (%)  =  67.5488
 Acceptance ratio <levels 1-2>     (%)  =  21.4369
 Diffusion constant           (Bohr^2)  = 4.1985E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3218.916209133126
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3099.955086977950
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2980.993964822775
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.198787276716
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.989998874895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 853

 Acceptance ratio <level 1>        (%)  =  67.5716
 Acceptance ratio <levels 1-2>     (%)  =  21.3091
 Diffusion constant           (Bohr^2)  = 3.9154E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3218.605404002632
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3243.825759392510
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3269.046114782390
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         314.387113832597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.964819885389
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 854

 Acceptance ratio <level 1>        (%)  =  67.4484
 Acceptance ratio <levels 1-2>     (%)  =  21.4802
 Diffusion constant           (Bohr^2)  = 4.5214E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3177.221469088921
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3189.758166407099
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3202.294863725278
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.335341360138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.098137823626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 855

 Acceptance ratio <level 1>        (%)  =  67.5102
 Acceptance ratio <levels 1-2>     (%)  =  21.6267
 Diffusion constant           (Bohr^2)  = 4.3082E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3175.969719923407
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3106.753122857569
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3037.536525791732
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.174623214478
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.080729855567
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 856

 Acceptance ratio <level 1>        (%)  =  67.6544
 Acceptance ratio <levels 1-2>     (%)  =  21.4676
 Diffusion constant           (Bohr^2)  = 3.7389E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3178.871468623139
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3041.103095436444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2903.334722249749
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.329102294680
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.022693411162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 857

 Acceptance ratio <level 1>        (%)  =  67.5670
 Acceptance ratio <levels 1-2>     (%)  =  21.5067
 Diffusion constant           (Bohr^2)  = 4.3010E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3150.808670979895
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3258.974370757086
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3367.140070534278
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.335624207798
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.090431481992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 858

 Acceptance ratio <level 1>        (%)  =  67.6195
 Acceptance ratio <levels 1-2>     (%)  =  21.5983
 Diffusion constant           (Bohr^2)  = 4.5519E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3180.935620851308
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3269.722376971706
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3358.509133092104
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         314.113257363916
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.012421312578
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 859

 Acceptance ratio <level 1>        (%)  =  67.4335
 Acceptance ratio <levels 1-2>     (%)  =  21.4569
 Diffusion constant           (Bohr^2)  = 4.5890E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3197.919443879692
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3090.811950020425
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2983.704456161158
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.867635262290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.988736163037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 860

 Acceptance ratio <level 1>        (%)  =  67.3972
 Acceptance ratio <levels 1-2>     (%)  =  21.4007
 Diffusion constant           (Bohr^2)  = 4.4065E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3177.103479644848
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3095.201590263431
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3013.299700882014
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.702406823552
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.971192991333
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 861

 Acceptance ratio <level 1>        (%)  =  67.4307
 Acceptance ratio <levels 1-2>     (%)  =  21.4528
 Diffusion constant           (Bohr^2)  = 4.3340E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3161.927676385087
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3294.836473625641
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3427.745270866195
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.379483050001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.891861015721
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 862

 Acceptance ratio <level 1>        (%)  =  67.5251
 Acceptance ratio <levels 1-2>     (%)  =  21.4714
 Diffusion constant           (Bohr^2)  = 4.0085E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3162.441693637485
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2976.511804344462
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2790.581915051439
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.557321497024
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.946689659580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 863

 Acceptance ratio <level 1>        (%)  =  67.5991
 Acceptance ratio <levels 1-2>     (%)  =  21.4941
 Diffusion constant           (Bohr^2)  = 4.3053E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3180.775414013095
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3291.044216969276
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3401.313019925457
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.352790428772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.832303074856
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 864

 Acceptance ratio <level 1>        (%)  =  67.6116
 Acceptance ratio <levels 1-2>     (%)  =  21.5695
 Diffusion constant           (Bohr^2)  = 4.4248E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3159.197383820274
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3032.767374196927
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2906.337364573579
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.415373653357
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.925867661435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 865

 Acceptance ratio <level 1>        (%)  =  67.5033
 Acceptance ratio <levels 1-2>     (%)  =  21.3518
 Diffusion constant           (Bohr^2)  = 4.3877E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3164.844030041587
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3127.499517218306
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3090.155004395024
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         314.906406691824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.995366209155
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 866

 Acceptance ratio <level 1>        (%)  =  67.7427
 Acceptance ratio <levels 1-2>     (%)  =  21.6378
 Diffusion constant           (Bohr^2)  = 4.1196E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3164.050194118629
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3068.044429655182
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2972.038665191735
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.528324435126
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.946614692835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 867

 Acceptance ratio <level 1>        (%)  =  67.5367
 Acceptance ratio <levels 1-2>     (%)  =  21.5774
 Diffusion constant           (Bohr^2)  = 4.4929E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3108.474274940256
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3062.578560031845
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3016.682845123433
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         313.603013664450
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.954377310249
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 868

 Acceptance ratio <level 1>        (%)  =  67.6702
 Acceptance ratio <levels 1-2>     (%)  =  21.4295
 Diffusion constant           (Bohr^2)  = 4.5667E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3186.029012141844
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3369.644863323379
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3553.260714504915
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.500031073796
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.983435570336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 869

 Acceptance ratio <level 1>        (%)  =  67.7153
 Acceptance ratio <levels 1-2>     (%)  =  21.4686
 Diffusion constant           (Bohr^2)  = 4.5591E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3189.375991972532
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3093.529497642280
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2997.683003312030
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.929379636923
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.026173241767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 870

 Acceptance ratio <level 1>        (%)  =  67.7609
 Acceptance ratio <levels 1-2>     (%)  =  21.6011
 Diffusion constant           (Bohr^2)  = 4.3925E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       67991.881639026033
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3193.591200544743
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3150.865196997338
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3108.139193449933
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       64841.834675075173
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.985786751009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.073239993614
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       64515.775648330527
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 871

 Acceptance ratio <level 1>        (%)  =  67.6153
 Acceptance ratio <levels 1-2>     (%)  =  21.5434
 Diffusion constant           (Bohr^2)  = 3.8939E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3173.104181730929
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3206.315515236536
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3239.526848742142
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.941926743814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.959201382151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 872

 Acceptance ratio <level 1>        (%)  =  67.5781
 Acceptance ratio <levels 1-2>     (%)  =  21.4700
 Diffusion constant           (Bohr^2)  = 4.2950E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3204.767541839439
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3216.389126384450
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3228.010710929461
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.022413156608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.027300729020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 873

 Acceptance ratio <level 1>        (%)  =  67.5177
 Acceptance ratio <levels 1-2>     (%)  =  21.5662
 Diffusion constant           (Bohr^2)  = 3.8953E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3243.366931222829
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3190.950622113913
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3138.534313004997
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.769457035701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.097964772386
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 874

 Acceptance ratio <level 1>        (%)  =  67.6535
 Acceptance ratio <levels 1-2>     (%)  =  21.5337
 Diffusion constant           (Bohr^2)  = 4.5334E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3228.578710123275
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3172.120054293986
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3115.661398464697
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.515476450813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.061901623532
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 875

 Acceptance ratio <level 1>        (%)  =  67.6023
 Acceptance ratio <levels 1-2>     (%)  =  21.3174
 Diffusion constant           (Bohr^2)  = 4.0056E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3193.770069653183
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3217.408474324515
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3241.046878995847
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.557800295907
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.004846588674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 876

 Acceptance ratio <level 1>        (%)  =  67.6125
 Acceptance ratio <levels 1-2>     (%)  =  21.4746
 Diffusion constant           (Bohr^2)  = 4.4668E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     1449544.258872891776
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3177.996500967505
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3059.299467831499
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2940.602434695494
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     1446409.806608517887
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.309275382239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.016234716292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     1446085.481098419521
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 877

 Acceptance ratio <level 1>        (%)  =  67.6800
 Acceptance ratio <levels 1-2>     (%)  =  21.3942
 Diffusion constant           (Bohr^2)  = 4.0883E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      785085.739517386188
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3187.077012377770
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3159.163493186071
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3131.249973994372
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      781942.206741602276
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         314.955263291634
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.119295702603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      781618.132182607893
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 878

 Acceptance ratio <level 1>        (%)  =  67.6837
 Acceptance ratio <levels 1-2>     (%)  =  21.3174
 Diffusion constant           (Bohr^2)  = 4.5613E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      736283.724604099407
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3211.090883028024
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3366.901711814977
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3522.712540601929
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      733116.177957665408
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         314.280556709437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.071157123357
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      732792.826243832707
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 879

 Acceptance ratio <level 1>        (%)  =  67.6353
 Acceptance ratio <levels 1-2>     (%)  =  21.4207
 Diffusion constant           (Bohr^2)  = 3.7007E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3193.757648723879
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3450.091882213561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3706.426115703244
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.431669156749
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.020217909821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 880

 Acceptance ratio <level 1>        (%)  =  67.5670
 Acceptance ratio <levels 1-2>     (%)  =  21.3109
 Diffusion constant           (Bohr^2)  = 4.2195E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3210.474981703454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3121.100925680557
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3031.726869657660
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.250830457298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.065903648788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 881

 Acceptance ratio <level 1>        (%)  =  67.8106
 Acceptance ratio <levels 1-2>     (%)  =  21.2686
 Diffusion constant           (Bohr^2)  = 4.5644E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3135.949502441440
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2991.318372921382
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2846.687243401324
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         314.918231691321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.083392536489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 882

 Acceptance ratio <level 1>        (%)  =  67.5502
 Acceptance ratio <levels 1-2>     (%)  =  21.3253
 Diffusion constant           (Bohr^2)  = 4.2698E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3204.351584541611
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3018.556919358980
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2832.762254176348
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.229853058970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.039887953343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 883

 Acceptance ratio <level 1>        (%)  =  67.3805
 Acceptance ratio <levels 1-2>     (%)  =  21.3309
 Diffusion constant           (Bohr^2)  = 4.3920E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3171.620321939958
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3129.558388031999
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3087.496454124042
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.539259282887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.169534815063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 884

 Acceptance ratio <level 1>        (%)  =  67.4112
 Acceptance ratio <levels 1-2>     (%)  =  21.5379
 Diffusion constant           (Bohr^2)  = 4.1793E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3206.170371368434
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3052.412306664222
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2898.654241960010
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.979650448852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.100986194553
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 885

 Acceptance ratio <level 1>        (%)  =  67.4233
 Acceptance ratio <levels 1-2>     (%)  =  21.3472
 Diffusion constant           (Bohr^2)  = 4.2876E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -406494.096911789093
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3158.922152218110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3128.592829458965
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3098.263506699822
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -409609.474827413273
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.342896574611
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.188954805653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -409934.006678793696
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 886

 Acceptance ratio <level 1>        (%)  =  67.4940
 Acceptance ratio <levels 1-2>     (%)  =  21.3560
 Diffusion constant           (Bohr^2)  = 4.4686E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3170.549788319664
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3102.392465904463
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3034.235143489262
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.495796333048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.100204974613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 887

 Acceptance ratio <level 1>        (%)  =  67.4419
 Acceptance ratio <levels 1-2>     (%)  =  21.2919
 Diffusion constant           (Bohr^2)  = 4.0549E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3177.113886359607
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3181.247060566023
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3185.380234772439
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.836803852613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.060297004852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 888

 Acceptance ratio <level 1>        (%)  =  67.5609
 Acceptance ratio <levels 1-2>     (%)  =  21.2728
 Diffusion constant           (Bohr^2)  = 4.1992E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3190.075559475642
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3155.407224785527
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3120.738890095412
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.947444633354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.184700054445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 889

 Acceptance ratio <level 1>        (%)  =  67.5884
 Acceptance ratio <levels 1-2>     (%)  =  21.3514
 Diffusion constant           (Bohr^2)  = 4.3410E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3159.329520179636
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3084.023896538686
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3008.718272897735
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.459731281845
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.153113566129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 890

 Acceptance ratio <level 1>        (%)  =  67.6558
 Acceptance ratio <levels 1-2>     (%)  =  21.2816
 Diffusion constant           (Bohr^2)  = 4.6986E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3187.197451504467
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3207.913154273234
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3228.628857042000
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.807428144111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.155096083111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 891

 Acceptance ratio <level 1>        (%)  =  67.5279
 Acceptance ratio <levels 1-2>     (%)  =  21.4128
 Diffusion constant           (Bohr^2)  = 4.3208E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3253.231900633624
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3097.367992199013
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2941.504083764401
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.387124773663
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.118908627672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 892

 Acceptance ratio <level 1>        (%)  =  67.5256
 Acceptance ratio <levels 1-2>     (%)  =  21.3611
 Diffusion constant           (Bohr^2)  = 4.2432E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3248.547356376056
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3057.153810789436
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2865.760265202814
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.896028080770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.160139548355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 893

 Acceptance ratio <level 1>        (%)  =  67.4935
 Acceptance ratio <levels 1-2>     (%)  =  21.2612
 Diffusion constant           (Bohr^2)  = 4.2652E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3245.675336970531
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3484.438153127062
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3723.200969283592
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.437816798602
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.097632220433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 894

 Acceptance ratio <level 1>        (%)  =  67.5591
 Acceptance ratio <levels 1-2>     (%)  =  21.3244
 Diffusion constant           (Bohr^2)  = 4.4636E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3221.659509321295
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3038.081009828727
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2854.502510336158
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.068587912498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.163557421834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 895

 Acceptance ratio <level 1>        (%)  =  67.6186
 Acceptance ratio <levels 1-2>     (%)  =  21.3393
 Diffusion constant           (Bohr^2)  = 4.2772E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3211.044510160526
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3142.264928169429
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3073.485346178332
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.324374360982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.024433444632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 896

 Acceptance ratio <level 1>        (%)  =  67.6474
 Acceptance ratio <levels 1-2>     (%)  =  21.4644
 Diffusion constant           (Bohr^2)  = 4.5818E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3176.719373900718
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3103.987216988600
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3031.255060076481
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.973665439293
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.030449915346
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 897

 Acceptance ratio <level 1>        (%)  =  67.4744
 Acceptance ratio <levels 1-2>     (%)  =  21.2886
 Diffusion constant           (Bohr^2)  = 4.4629E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3176.363490627295
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3069.837604582227
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2963.311718537158
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.147994173480
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.053957069204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 898

 Acceptance ratio <level 1>        (%)  =  67.3424
 Acceptance ratio <levels 1-2>     (%)  =  21.3230
 Diffusion constant           (Bohr^2)  = 4.5073E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      333705.528186735231
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3206.614288549353
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3179.207973225593
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3151.801657901834
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      330542.458134779823
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.343008433030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.093161711964
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      330215.021964634769
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 899

 Acceptance ratio <level 1>        (%)  =  67.4340
 Acceptance ratio <levels 1-2>     (%)  =  21.2565
 Diffusion constant           (Bohr^2)  = 4.5844E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -369324.623824185051
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3227.450082470933
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3164.725323334188
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3102.000564197442
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -372508.529670062184
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.992488099718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.089264966041
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -372835.611423127993
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 900

 Acceptance ratio <level 1>        (%)  =  67.6572
 Acceptance ratio <levels 1-2>     (%)  =  21.3118
 Diffusion constant           (Bohr^2)  = 3.6750E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3193.902866243835
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3224.699759197028
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3255.496652150222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.463463725183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.219119025063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 901

 Acceptance ratio <level 1>        (%)  =  67.5093
 Acceptance ratio <levels 1-2>     (%)  =  21.2979
 Diffusion constant           (Bohr^2)  = 3.8597E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3168.563912478271
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3140.488383618924
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3112.412854759576
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.578020426878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.149022930581
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 902

 Acceptance ratio <level 1>        (%)  =  67.4326
 Acceptance ratio <levels 1-2>     (%)  =  21.2314
 Diffusion constant           (Bohr^2)  = 3.9319E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3197.436753837769
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3162.085457807809
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3126.734161777847
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.531101058401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.094402433046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 903

 Acceptance ratio <level 1>        (%)  =  67.4554
 Acceptance ratio <levels 1-2>     (%)  =  21.1919
 Diffusion constant           (Bohr^2)  = 3.7708E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3197.199913283304
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3125.230457321186
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3053.261001359070
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         315.960811552835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.084998752547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 904

 Acceptance ratio <level 1>        (%)  =  67.4688
 Acceptance ratio <levels 1-2>     (%)  =  21.3863
 Diffusion constant           (Bohr^2)  = 4.5091E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3224.406091882809
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3244.418733940971
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3264.431375999135
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         316.149538460922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.194291028380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 905

 Acceptance ratio <level 1>        (%)  =  67.6381
 Acceptance ratio <levels 1-2>     (%)  =  21.3379
 Diffusion constant           (Bohr^2)  = 4.2454E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3204.720657473379
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3181.352030637644
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3157.983403801910
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.030508182402
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.135772256485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 906

 Acceptance ratio <level 1>        (%)  =  67.4693
 Acceptance ratio <levels 1-2>     (%)  =  21.3016
 Diffusion constant           (Bohr^2)  = 4.2775E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3210.451277630734
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3150.357669901789
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3090.264062172845
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.181298454021
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.138530721810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 907

 Acceptance ratio <level 1>        (%)  =  67.3577
 Acceptance ratio <levels 1-2>     (%)  =  21.2072
 Diffusion constant           (Bohr^2)  = 4.7207E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3198.838005498168
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3173.477042406639
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3148.116079315111
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.724169210326
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.217923026311
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 908

 Acceptance ratio <level 1>        (%)  =  67.4893
 Acceptance ratio <levels 1-2>     (%)  =  21.4286
 Diffusion constant           (Bohr^2)  = 4.5655E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3208.427845779092
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3008.588009190633
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2808.748172602174
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.015667839971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.292078496364
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 909

 Acceptance ratio <level 1>        (%)  =  67.5623
 Acceptance ratio <levels 1-2>     (%)  =  21.3193
 Diffusion constant           (Bohr^2)  = 4.6123E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3224.073434624445
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3182.471685664420
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3140.869936704395
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.117818929644
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.252211924952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 910

 Acceptance ratio <level 1>        (%)  =  67.7660
 Acceptance ratio <levels 1-2>     (%)  =  21.3969
 Diffusion constant           (Bohr^2)  = 4.0552E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3228.865830155930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3260.498269164773
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3292.130708173616
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.214888246988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.269728823422
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 911

 Acceptance ratio <level 1>        (%)  =  67.7358
 Acceptance ratio <levels 1-2>     (%)  =  21.2998
 Diffusion constant           (Bohr^2)  = 4.0128E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3262.061239724118
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3530.037392721340
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3798.013545718560
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.199530177393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.228782023738
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 912

 Acceptance ratio <level 1>        (%)  =  67.5116
 Acceptance ratio <levels 1-2>     (%)  =  21.3858
 Diffusion constant           (Bohr^2)  = 4.1718E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3205.218690213422
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3046.189841534106
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2887.160992854790
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.479094408704
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.198104014037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 913

 Acceptance ratio <level 1>        (%)  =  67.4698
 Acceptance ratio <levels 1-2>     (%)  =  21.3198
 Diffusion constant           (Bohr^2)  = 4.0892E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3206.661983261472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3414.727151919219
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3622.792320576966
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.942969640912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.092515290082
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 914

 Acceptance ratio <level 1>        (%)  =  67.4712
 Acceptance ratio <levels 1-2>     (%)  =  21.1984
 Diffusion constant           (Bohr^2)  = 4.3803E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3234.821311780115
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3283.506534776297
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3332.191757772479
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.410089481868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.069217943970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 915

 Acceptance ratio <level 1>        (%)  =  67.6065
 Acceptance ratio <levels 1-2>     (%)  =  21.4253
 Diffusion constant           (Bohr^2)  = 5.0227E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3198.992930421649
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3053.843983680727
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2908.695036939803
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.789222050136
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.179349302080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 916

 Acceptance ratio <level 1>        (%)  =  67.6125
 Acceptance ratio <levels 1-2>     (%)  =  21.3021
 Diffusion constant           (Bohr^2)  = 4.5729E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3220.710642828752
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3637.441743610173
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4054.172844391593
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.196436310229
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.212461421514
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 917

 Acceptance ratio <level 1>        (%)  =  67.5535
 Acceptance ratio <levels 1-2>     (%)  =  21.3514
 Diffusion constant           (Bohr^2)  = 4.3078E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3232.405464029056
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3157.470489656635
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3082.535515284215
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.589169231881
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.122042319904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 918

 Acceptance ratio <level 1>        (%)  =  67.5386
 Acceptance ratio <levels 1-2>     (%)  =  21.0728
 Diffusion constant           (Bohr^2)  = 4.7221E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3239.859075075341
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3386.040993201002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3532.222911326664
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.521758918656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.135034502640
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 919

 Acceptance ratio <level 1>        (%)  =  67.5316
 Acceptance ratio <levels 1-2>     (%)  =  21.1356
 Diffusion constant           (Bohr^2)  = 4.0084E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3234.351186296679
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3102.144435804094
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2969.937685311508
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.802088242990
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.164125978095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 920

 Acceptance ratio <level 1>        (%)  =  67.7060
 Acceptance ratio <levels 1-2>     (%)  =  21.3132
 Diffusion constant           (Bohr^2)  = 3.9287E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3205.970875115212
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3270.021394090684
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3334.071913066157
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.020157398946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.211305333393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 921

 Acceptance ratio <level 1>        (%)  =  67.4465
 Acceptance ratio <levels 1-2>     (%)  =  21.1737
 Diffusion constant           (Bohr^2)  = 3.9850E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3236.499928894977
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3147.627007227101
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3058.754085559226
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.787500292065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.232647340933
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 922

 Acceptance ratio <level 1>        (%)  =  67.7209
 Acceptance ratio <levels 1-2>     (%)  =  21.2486
 Diffusion constant           (Bohr^2)  = 4.5404E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3241.198626850062
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3360.316752115031
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3479.434877380000
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.688737893144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.203718588607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 923

 Acceptance ratio <level 1>        (%)  =  67.4712
 Acceptance ratio <levels 1-2>     (%)  =  21.0542
 Diffusion constant           (Bohr^2)  = 4.2662E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3240.871869253411
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3401.742658557998
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3562.613447862584
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.664808882783
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.295895613574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 924

 Acceptance ratio <level 1>        (%)  =  67.4940
 Acceptance ratio <levels 1-2>     (%)  =  21.1440
 Diffusion constant           (Bohr^2)  = 4.3206E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3266.726899768002
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3265.555200694674
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3264.383501621345
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.070638910363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.374494268693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 925

 Acceptance ratio <level 1>        (%)  =  67.5832
 Acceptance ratio <levels 1-2>     (%)  =  21.2295
 Diffusion constant           (Bohr^2)  = 3.6425E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3225.577616691539
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3344.845067554712
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3464.112518417884
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.110057270742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.388361430277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 926

 Acceptance ratio <level 1>        (%)  =  67.6525
 Acceptance ratio <levels 1-2>     (%)  =  21.3318
 Diffusion constant           (Bohr^2)  = 4.4748E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3243.553925669529
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3071.381136945985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2899.208348222440
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.889101424314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.308376419307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 927

 Acceptance ratio <level 1>        (%)  =  67.5716
 Acceptance ratio <levels 1-2>     (%)  =  21.2230
 Diffusion constant           (Bohr^2)  = 4.7243E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3195.715226586100
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3248.202973876856
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3300.690721167613
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.626102964648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.233869215751
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 928

 Acceptance ratio <level 1>        (%)  =  67.4279
 Acceptance ratio <levels 1-2>     (%)  =  21.1602
 Diffusion constant           (Bohr^2)  = 4.7098E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3201.320857412357
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3137.305214288056
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3073.289571163756
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.311050327837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.165614622767
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 929

 Acceptance ratio <level 1>        (%)  =  67.4535
 Acceptance ratio <levels 1-2>     (%)  =  21.2760
 Diffusion constant           (Bohr^2)  = 4.3881E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3200.011043921752
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3110.886440645075
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3021.761837368397
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.989476527782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.194407635859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 930

 Acceptance ratio <level 1>        (%)  =  67.5260
 Acceptance ratio <levels 1-2>     (%)  =  21.2202
 Diffusion constant           (Bohr^2)  = 4.3949E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3208.288930807943
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3530.373532855701
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3852.458134903460
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.209715722033
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.175484111554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 931

 Acceptance ratio <level 1>        (%)  =  67.7302
 Acceptance ratio <levels 1-2>     (%)  =  21.2570
 Diffusion constant           (Bohr^2)  = 4.5907E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3218.810694708900
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3192.837252786326
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3166.863810863754
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.953858085119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.250225844808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 932

 Acceptance ratio <level 1>        (%)  =  67.4047
 Acceptance ratio <levels 1-2>     (%)  =  21.2644
 Diffusion constant           (Bohr^2)  = 4.4929E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3226.662475465278
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3027.205649395702
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2827.748823326127
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.999506890495
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.213901946662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 933

 Acceptance ratio <level 1>        (%)  =  67.5446
 Acceptance ratio <levels 1-2>     (%)  =  21.3272
 Diffusion constant           (Bohr^2)  = 4.1579E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3212.583135645737
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3145.325953107196
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3078.068770568654
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.917544206863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.139095926676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 934

 Acceptance ratio <level 1>        (%)  =  67.5730
 Acceptance ratio <levels 1-2>     (%)  =  21.1100
 Diffusion constant           (Bohr^2)  = 4.6523E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3223.967488116456
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3085.944330420971
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2947.921172725486
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.032880816179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.151613650729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 935

 Acceptance ratio <level 1>        (%)  =  67.3591
 Acceptance ratio <levels 1-2>     (%)  =  21.2072
 Diffusion constant           (Bohr^2)  = 5.0231E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3182.648364420395
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3178.142948324064
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3173.637532227733
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.856057790730
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.200284314323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 936

 Acceptance ratio <level 1>        (%)  =  67.5140
 Acceptance ratio <levels 1-2>     (%)  =  21.1775
 Diffusion constant           (Bohr^2)  = 4.2962E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3204.271549431956
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3208.209534552625
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3212.147519673294
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.173728770491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.236440959108
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 937

 Acceptance ratio <level 1>        (%)  =  67.3554
 Acceptance ratio <levels 1-2>     (%)  =  21.1872
 Diffusion constant           (Bohr^2)  = 4.1637E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3219.545666054884
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3062.776076683601
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2906.006487312318
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.917423795555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.311445256692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 938

 Acceptance ratio <level 1>        (%)  =  67.4558
 Acceptance ratio <levels 1-2>     (%)  =  21.2002
 Diffusion constant           (Bohr^2)  = 4.1441E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3221.228074214278
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3141.860027737727
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3062.491981261177
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.453347447900
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.211276430551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 939

 Acceptance ratio <level 1>        (%)  =  67.4502
 Acceptance ratio <levels 1-2>     (%)  =  21.2514
 Diffusion constant           (Bohr^2)  = 4.5006E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3221.893843940640
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3168.969525435057
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3116.045206929476
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.062936402028
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.123189602720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 940

 Acceptance ratio <level 1>        (%)  =  67.6814
 Acceptance ratio <levels 1-2>     (%)  =  21.1761
 Diffusion constant           (Bohr^2)  = 4.1700E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3240.983549070675
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3109.751093137289
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2978.518637203902
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.355661169420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.236516327309
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 941

 Acceptance ratio <level 1>        (%)  =  67.6404
 Acceptance ratio <levels 1-2>     (%)  =  21.2960
 Diffusion constant           (Bohr^2)  = 4.7995E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3193.712035797086
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3653.788766638801
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4113.865497480518
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.569144612295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.139136676275
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 942

 Acceptance ratio <level 1>        (%)  =  67.4898
 Acceptance ratio <levels 1-2>     (%)  =  21.2477
 Diffusion constant           (Bohr^2)  = 4.4915E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      734606.097585484502
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3230.605255987757
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3164.061423906412
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3097.517591825066
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      731419.036566090654
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.587769690652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.181043503238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      731091.267752896762
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 943

 Acceptance ratio <level 1>        (%)  =  67.5451
 Acceptance ratio <levels 1-2>     (%)  =  21.1840
 Diffusion constant           (Bohr^2)  = 4.1711E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3536.252776089727
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3248.141680196055
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3260.582160348642
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3273.022640501228
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         331.655332487542
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.992193761128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.305119055400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           2.358019671015
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 944

 Acceptance ratio <level 1>        (%)  =  67.4912
 Acceptance ratio <levels 1-2>     (%)  =  21.2500
 Diffusion constant           (Bohr^2)  = 3.7893E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3531.609835219058
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3242.914541801327
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3120.151951686189
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2997.389361571052
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         332.239530011602
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.941104498357
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.429204156825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           3.869221356420
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 945

 Acceptance ratio <level 1>        (%)  =  67.6739
 Acceptance ratio <levels 1-2>     (%)  =  21.2198
 Diffusion constant           (Bohr^2)  = 3.7777E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3515.546972081487
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3230.975558258509
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3070.560758739029
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2910.145959219549
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         328.115650416849
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.643946221758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.347053800812
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.124650394279
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 946

 Acceptance ratio <level 1>        (%)  =  67.6074
 Acceptance ratio <levels 1-2>     (%)  =  21.1770
 Diffusion constant           (Bohr^2)  = 4.4709E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3495.062349676171
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3209.166248725294
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3139.890431337416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3070.614613949537
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         329.440337544747
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.322720949851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.295493694264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.822122900632
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 947

 Acceptance ratio <level 1>        (%)  =  67.4200
 Acceptance ratio <levels 1-2>     (%)  =  21.2388
 Diffusion constant           (Bohr^2)  = 4.3266E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3239.805438637487
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3269.597187213581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3299.388935789675
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.120977039654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.304022954396
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 948

 Acceptance ratio <level 1>        (%)  =  67.6000
 Acceptance ratio <levels 1-2>     (%)  =  21.3258
 Diffusion constant           (Bohr^2)  = 3.8102E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3245.566984558623
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3129.473684654748
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3013.380384750875
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.052534081023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.227968307886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 949

 Acceptance ratio <level 1>        (%)  =  67.3772
 Acceptance ratio <levels 1-2>     (%)  =  21.1533
 Diffusion constant           (Bohr^2)  = 4.7584E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3257.152943785787
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3083.369334700798
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2909.585725615808
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.354707146693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.150947084802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 950

 Acceptance ratio <level 1>        (%)  =  67.2419
 Acceptance ratio <levels 1-2>     (%)  =  21.0379
 Diffusion constant           (Bohr^2)  = 4.7159E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3215.333434758800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3812.645482298134
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4409.957529837468
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.873193748356
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.236646569793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 951

 Acceptance ratio <level 1>        (%)  =  67.5605
 Acceptance ratio <levels 1-2>     (%)  =  21.0700
 Diffusion constant           (Bohr^2)  = 4.4414E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3198.521445961621
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3040.222087407453
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2881.922728853284
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         317.221412511833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.177493652552
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 952

 Acceptance ratio <level 1>        (%)  =  67.3768
 Acceptance ratio <levels 1-2>     (%)  =  21.1654
 Diffusion constant           (Bohr^2)  = 4.0147E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3211.221717879158
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3037.063158423643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2862.904598968129
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.557660154029
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.257091192323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 953

 Acceptance ratio <level 1>        (%)  =  67.6363
 Acceptance ratio <levels 1-2>     (%)  =  21.3370
 Diffusion constant           (Bohr^2)  = 4.5033E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3231.095009673842
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3150.566467014314
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3070.037924354788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.628627416820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.297031570041
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 954

 Acceptance ratio <level 1>        (%)  =  67.4488
 Acceptance ratio <levels 1-2>     (%)  =  21.2012
 Diffusion constant           (Bohr^2)  = 4.0252E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3199.575310333493
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3369.377001578850
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3539.178692824205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.815681214818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.306898876558
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 955

 Acceptance ratio <level 1>        (%)  =  67.4042
 Acceptance ratio <levels 1-2>     (%)  =  21.1049
 Diffusion constant           (Bohr^2)  = 4.4897E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3214.310979391559
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3154.318254605668
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3094.325529819779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.333302312379
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.354394144912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 956

 Acceptance ratio <level 1>        (%)  =  67.4516
 Acceptance ratio <levels 1-2>     (%)  =  21.0496
 Diffusion constant           (Bohr^2)  = 4.0354E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3261.707997673397
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        4383.768470362666
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        5505.828943051938
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.867565553808
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.398652142660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 957

 Acceptance ratio <level 1>        (%)  =  67.5777
 Acceptance ratio <levels 1-2>     (%)  =  21.1351
 Diffusion constant           (Bohr^2)  = 4.1087E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3275.711595015284
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3472.047766000648
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3668.383936986012
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.944873406053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.436885872520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 958

 Acceptance ratio <level 1>        (%)  =  67.4223
 Acceptance ratio <levels 1-2>     (%)  =  21.1403
 Diffusion constant           (Bohr^2)  = 4.3457E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3487.851693685135
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3202.137020469206
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3459.693405061913
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3717.249789654622
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         329.258909809800
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.664212537979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.381775773693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.212921498128
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 959

 Acceptance ratio <level 1>        (%)  =  67.4261
 Acceptance ratio <levels 1-2>     (%)  =  21.1491
 Diffusion constant           (Bohr^2)  = 4.6876E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3490.068983123337
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3198.664444220611
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3321.980587260922
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3445.296730301236
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         334.948775496597
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         318.565337326961
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.460291010332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           6.923147159304
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 960

 Acceptance ratio <level 1>        (%)  =  67.3972
 Acceptance ratio <levels 1-2>     (%)  =  21.2588
 Diffusion constant           (Bohr^2)  = 4.0743E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1575.439433347032
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3229.135473351009
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3323.832191230896
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3418.528909110782
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       -1610.151803410106
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.466243080904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.385719065852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       -1939.003765556862
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 961

 Acceptance ratio <level 1>        (%)  =  67.1773
 Acceptance ratio <levels 1-2>     (%)  =  21.1328
 Diffusion constant           (Bohr^2)  = 4.2910E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3218.632219055165
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3286.696202884642
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3354.760186714118
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.125770943796
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.347131607238
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 962

 Acceptance ratio <level 1>        (%)  =  67.3512
 Acceptance ratio <levels 1-2>     (%)  =  21.0538
 Diffusion constant           (Bohr^2)  = 3.6928E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3210.274389297370
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3070.109923512724
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2929.945457728078
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.726874176228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.328835042122
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 963

 Acceptance ratio <level 1>        (%)  =  67.5428
 Acceptance ratio <levels 1-2>     (%)  =  21.1928
 Diffusion constant           (Bohr^2)  = 4.2273E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3199.283449687496
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3309.666833083472
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3420.050216479447
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.106706928040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.391969537580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 964

 Acceptance ratio <level 1>        (%)  =  67.4958
 Acceptance ratio <levels 1-2>     (%)  =  21.1561
 Diffusion constant           (Bohr^2)  = 3.9068E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3248.657011045446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3061.802896522622
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2874.948781999797
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         322.753331891392
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.380424429754
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 965

 Acceptance ratio <level 1>        (%)  =  67.4619
 Acceptance ratio <levels 1-2>     (%)  =  21.1072
 Diffusion constant           (Bohr^2)  = 4.2967E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3243.631390249759
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3081.148080005435
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2918.664769761111
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.688013431674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.388677820306
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 966

 Acceptance ratio <level 1>        (%)  =  67.3861
 Acceptance ratio <levels 1-2>     (%)  =  21.1082
 Diffusion constant           (Bohr^2)  = 3.9770E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3200.270682729383
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3205.114644153343
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3209.958605577304
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.660363658830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.449468434391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 967

 Acceptance ratio <level 1>        (%)  =  67.3614
 Acceptance ratio <levels 1-2>     (%)  =  21.0407
 Diffusion constant           (Bohr^2)  = 3.7676E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3239.348070622033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3151.353828208643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3063.359585795253
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.064530043735
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.467750899631
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 968

 Acceptance ratio <level 1>        (%)  =  67.2554
 Acceptance ratio <levels 1-2>     (%)  =  20.7915
 Diffusion constant           (Bohr^2)  = 4.4018E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3208.452716334926
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3193.668236929299
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3178.883757523672
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.546068232907
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.351283904772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 969

 Acceptance ratio <level 1>        (%)  =  67.5539
 Acceptance ratio <levels 1-2>     (%)  =  21.1528
 Diffusion constant           (Bohr^2)  = 4.6131E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3226.463307626394
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3153.133747070759
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3079.804186515124
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.585683107388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.305009387441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 970

 Acceptance ratio <level 1>        (%)  =  67.4837
 Acceptance ratio <levels 1-2>     (%)  =  21.1551
 Diffusion constant           (Bohr^2)  = 3.7315E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3255.471216275610
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3217.182780894946
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3178.894345514280
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.491610010638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.375537052594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 971

 Acceptance ratio <level 1>        (%)  =  67.7251
 Acceptance ratio <levels 1-2>     (%)  =  21.1970
 Diffusion constant           (Bohr^2)  = 4.3520E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3242.548658477497
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3518.471132642114
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3794.393606806731
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.316121153814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.414460397108
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 972

 Acceptance ratio <level 1>        (%)  =  67.4688
 Acceptance ratio <levels 1-2>     (%)  =  21.1509
 Diffusion constant           (Bohr^2)  = 4.2547E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3214.542848993222
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3235.629491092610
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3256.716133191998
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.575421253825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.449866407906
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 973

 Acceptance ratio <level 1>        (%)  =  67.3828
 Acceptance ratio <levels 1-2>     (%)  =  20.9012
 Diffusion constant           (Bohr^2)  = 4.3715E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3211.815943279970
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3168.865411771259
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3125.914880262550
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.257827093371
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.447038376946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 974

 Acceptance ratio <level 1>        (%)  =  67.6074
 Acceptance ratio <levels 1-2>     (%)  =  21.0831
 Diffusion constant           (Bohr^2)  = 3.9762E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3248.186970334569
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3280.939151521651
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3313.691332708733
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         322.306316506471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.453341124342
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 975

 Acceptance ratio <level 1>        (%)  =  67.7586
 Acceptance ratio <levels 1-2>     (%)  =  21.1365
 Diffusion constant           (Bohr^2)  = 4.0502E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3235.589499340508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3169.613379028204
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3103.637258715901
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         319.655532721692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.446245919189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 976

 Acceptance ratio <level 1>        (%)  =  67.4558
 Acceptance ratio <levels 1-2>     (%)  =  21.1821
 Diffusion constant           (Bohr^2)  = 3.9991E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3245.039611410861
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3241.519515077695
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3237.999418744529
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         322.131985807039
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.554979709047
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 977

 Acceptance ratio <level 1>        (%)  =  67.7999
 Acceptance ratio <levels 1-2>     (%)  =  21.1444
 Diffusion constant           (Bohr^2)  = 4.1110E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3249.841839196251
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3198.195032174627
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3146.548225153001
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         323.316153190578
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.516181153344
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 978

 Acceptance ratio <level 1>        (%)  =  67.5539
 Acceptance ratio <levels 1-2>     (%)  =  20.9975
 Diffusion constant           (Bohr^2)  = 3.9650E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3263.018284414587
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3227.989116233634
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3192.959948052680
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         322.257691788699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.454933845575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 979

 Acceptance ratio <level 1>        (%)  =  67.5330
 Acceptance ratio <levels 1-2>     (%)  =  21.0938
 Diffusion constant           (Bohr^2)  = 4.1725E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3269.958055831898
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3254.435146824947
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3238.912237817995
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         322.315214106613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.376491117758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 980

 Acceptance ratio <level 1>        (%)  =  67.3456
 Acceptance ratio <levels 1-2>     (%)  =  20.9180
 Diffusion constant           (Bohr^2)  = 3.5896E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3248.449002500804
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3369.013267090664
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3489.577531680526
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.086125272942
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.420693520951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 981

 Acceptance ratio <level 1>        (%)  =  67.6028
 Acceptance ratio <levels 1-2>     (%)  =  21.1435
 Diffusion constant           (Bohr^2)  = 4.4527E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3170.367353757175
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3101.752122188220
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3033.136890619265
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.263842500694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.553147996452
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 982

 Acceptance ratio <level 1>        (%)  =  67.3210
 Acceptance ratio <levels 1-2>     (%)  =  21.1021
 Diffusion constant           (Bohr^2)  = 3.8041E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3183.722796114549
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3164.094174401831
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3144.465552689113
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.156477138673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.493581511672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 983

 Acceptance ratio <level 1>        (%)  =  67.2991
 Acceptance ratio <levels 1-2>     (%)  =  20.9677
 Diffusion constant           (Bohr^2)  = 4.7648E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3195.458676444897
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3164.286358614388
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3133.114040783877
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.202277934839
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.494534339479
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 984

 Acceptance ratio <level 1>        (%)  =  67.3344
 Acceptance ratio <levels 1-2>     (%)  =  20.9431
 Diffusion constant           (Bohr^2)  = 4.3406E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3232.392730244996
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3254.084829883428
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3275.776929521860
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.490078686522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.504344261559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 985

 Acceptance ratio <level 1>        (%)  =  67.3205
 Acceptance ratio <levels 1-2>     (%)  =  20.8696
 Diffusion constant           (Bohr^2)  = 4.2650E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3266.131388387882
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3189.091364387907
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3112.051340387932
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         324.088844322260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.465206919623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 986

 Acceptance ratio <level 1>        (%)  =  67.5074
 Acceptance ratio <levels 1-2>     (%)  =  21.0858
 Diffusion constant           (Bohr^2)  = 4.4123E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3198.311206897845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3187.940020296269
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3177.568833694693
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         321.130246461713
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.457265538638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 987

 Acceptance ratio <level 1>        (%)  =  67.3507
 Acceptance ratio <levels 1-2>     (%)  =  20.9315
 Diffusion constant           (Bohr^2)  = 4.4940E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3202.461836849759
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3120.898950639220
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3039.336064428679
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         320.844589565030
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.379657638545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 988

 Acceptance ratio <level 1>        (%)  =  67.4456
 Acceptance ratio <levels 1-2>     (%)  =  21.1365
 Diffusion constant           (Bohr^2)  = 4.1252E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      368257.205976736383
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3274.990122052369
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3093.023854685810
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2911.057587319250
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      365025.760091277945
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         323.275386297124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.442669267140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      364693.042035713617
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 989

 Acceptance ratio <level 1>        (%)  =  67.4265
 Acceptance ratio <levels 1-2>     (%)  =  21.0835
 Diffusion constant           (Bohr^2)  = 4.0974E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3248.789427624322
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3183.547331402448
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3118.305235180574
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         323.750255321638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.515943062891
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 990

 Acceptance ratio <level 1>        (%)  =  67.3684
 Acceptance ratio <levels 1-2>     (%)  =  20.9905
 Diffusion constant           (Bohr^2)  = 3.8844E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3270.821996891425
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3269.050531564852
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3267.279066238277
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         325.256964168589
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.511804651363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 991

 Acceptance ratio <level 1>        (%)  =  67.6177
 Acceptance ratio <levels 1-2>     (%)  =  20.9556
 Diffusion constant           (Bohr^2)  = 4.0821E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3263.531072048001
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3175.428253456076
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3087.325434864152
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         324.737842791498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.549372068791
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 992

 Acceptance ratio <level 1>        (%)  =  67.2596
 Acceptance ratio <levels 1-2>     (%)  =  20.8919
 Diffusion constant           (Bohr^2)  = 4.5309E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3246.236304824388
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3273.497878991735
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3300.759453159083
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         322.490214613936
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.494647799123
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 993

 Acceptance ratio <level 1>        (%)  =  67.2554
 Acceptance ratio <levels 1-2>     (%)  =  20.8775
 Diffusion constant           (Bohr^2)  = 4.4354E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3250.459338344510
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3204.923209880772
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3159.387081417034
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         323.878576282664
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.546332526292
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 994

 Acceptance ratio <level 1>        (%)  =  67.2963
 Acceptance ratio <levels 1-2>     (%)  =  20.8696
 Diffusion constant           (Bohr^2)  = 4.1936E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3250.086320923358
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3211.996260583056
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3173.906200242755
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         324.750572035755
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.433852323128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 995

 Acceptance ratio <level 1>        (%)  =  67.3205
 Acceptance ratio <levels 1-2>     (%)  =  20.8905
 Diffusion constant           (Bohr^2)  = 4.2566E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      351837.125958274468
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3296.181335559567
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3194.310811111761
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3092.440286663956
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      348584.488859308884
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         325.668444164579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.434079695402
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      348249.386335448828
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 996

 Acceptance ratio <level 1>        (%)  =  67.4684
 Acceptance ratio <levels 1-2>     (%)  =  20.9714
 Diffusion constant           (Bohr^2)  = 4.4365E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3568.262739446039
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3277.873257290965
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3249.254244721959
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3220.635232152954
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         333.933718748945
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         323.596934056466
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.519539197378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.817245495100
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 997

 Acceptance ratio <level 1>        (%)  =  67.4656
 Acceptance ratio <levels 1-2>     (%)  =  20.9315
 Diffusion constant           (Bohr^2)  = 4.8453E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3578.187782989909
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3280.674814105705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3190.720728616379
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3100.766643127053
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         341.057205478075
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         325.705823800172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.565181812414
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           5.786199865489
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 998

 Acceptance ratio <level 1>        (%)  =  67.3377
 Acceptance ratio <levels 1-2>     (%)  =  20.9626
 Diffusion constant           (Bohr^2)  = 4.2925E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3585.477176528088
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3296.165785699533
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3101.660758084074
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2907.155730468616
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         332.855627422425
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         325.309015958104
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.488831146446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          -1.942219682126
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 999

 Acceptance ratio <level 1>        (%)  =  67.3610
 Acceptance ratio <levels 1-2>     (%)  =  20.7980
 Diffusion constant           (Bohr^2)  = 4.1991E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      -90120.297249576150
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3276.775522304029
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3179.253300426329
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3081.731078548628
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      -93353.528535286343
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         324.226225488657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.575840208809
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      -93687.330600983827
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 1000

 Acceptance ratio <level 1>        (%)  =  67.1917
 Acceptance ratio <levels 1-2>     (%)  =  20.7543
 Diffusion constant           (Bohr^2)  = 4.2419E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    25223251.694598518312
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        3272.118519204847
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3137.747180779659
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3003.375842354470
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    25220023.120315909386
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         325.518431299937
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           9.655333495332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    25219687.946551110595
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700

 =========================================================================

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 0.000000000000

 =========================================================================

 Reblocked VMC energy: ********************* +/- *********************

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 3
 ==================================================

 Variance minimization configuration
 ===================================

 Number of nodes                                       : 128
 Number of configurations per node                     : 1
 Total number of configurations                        : 128

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             89
 Number of configurations       :              1
 -----------------------------------------------
 Electron positions             :       2.62 KiB
 Other energy buffers           :         8.00 B
 Local energies                 :       90.0 KiB
 NL2SOL work array (real)       :        197 KiB
 NL2SOL work array (int)        :          596 B
 -----------------------------------------------
 Total memory required          :        290 KiB
 -----------------------------------------------


 Sample calculated initial energies on master node
 -------------------------------------------------
 Config      Energy (au per prim cell; calc/read)
 1           8512.40065867038      8512.40065867029

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  1.58145948E-02    -4.43497084E-01    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  4.09252631E+00    -5.31554670E-01     8.63681866E-02
     4.14701832E-01     2.70336392E+00    -4.45721925E+00     2.46081531E+00
    -5.77623447E-01     4.94618373E-02     5.21440648E-01    -3.98167632E-01
     4.55765431E+00    -9.57618856E+00     7.57133637E+00    -2.87297886E+00
     5.30042434E-01    -3.82776314E-02     4.10005615E+00    -6.67662452E-01
     2.57901669E+00    -6.87899258E+00     8.11977814E+00    -4.73952816E+00
     1.45237966E+00    -2.24807593E-01     1.39051570E-02    -5.86575256E-02
     7.97299466E-01    -2.72477819E+00     3.73969670E+00    -2.54025301E+00
     9.10535957E-01    -1.65883714E-01     1.21233708E-02 Jf  2.77709587E+00
     9.61886497E-02     5.84901564E-03     2.28304445E-01     1.00713218E-02
    -6.04829258E-02    -9.58859564E-02     1.33903498E-02    -2.19499602E-02
     4.25843947E-02     1.24667977E-02    -5.13771382E-01    -6.07916694E-03
     7.50867198E-02     1.85437187E-01    -3.29185808E-02     1.10674721E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

    Unreweighted variance of energy (a.u.)  :   1.302638E+18
 Unreweighted mean energy (a.u./unit cell)  :   2.522325E+07

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  1.53280396E-02     1.58052448E+00    -7.10434068E+01    -2.77060460E+01
    -1.89321219E-04    -3.03038246E-05    -1.14129926E-06     5.92284469E-07
     1.71502698E-07     2.06184495E-08    -3.82703779E-09     8.39806949E-02
    -2.15944944E-03     1.99084533E-04     3.71007467E-05    -3.83133801E-06
    -4.84250497E-07     3.24610920E-07     8.48982526E-08    -8.74649788E-09
    -1.80324100E-09 JX  4.09623178E+00    -5.31488158E-01     8.63828583E-02
     4.13868808E-01     2.70307222E+00    -4.45730839E+00     2.46079353E+00
    -5.77627193E-01     4.94616701E-02     5.50942832E-01    -4.05249913E-01
     4.55486751E+00    -9.57721745E+00     7.57096450E+00    -2.87310155E+00
     5.30005820E-01    -3.82877166E-02     4.10002807E+00    -6.67596837E-01
     2.58123309E+00    -6.87640123E+00     8.12072256E+00    -4.73935238E+00
     1.45240571E+00    -2.24804557E-01     1.39052555E-02    -5.70323488E-02
     7.97353925E-01    -2.72448390E+00     3.73968001E+00    -2.54029265E+00
     9.10515241E-01    -1.65891559E-01     1.21209757E-02 Jf  2.77697957E+00
     9.64239841E-02     6.40062244E-03     2.33657375E-01     1.00741998E-02
    -6.02347615E-02    -9.60002511E-02     1.72447449E-02    -1.13385751E-02
     4.30013975E-02     1.30322148E-02    -5.10352136E-01    -3.84234811E-03
     7.52242503E-02     1.85118973E-01    -3.26795366E-02     1.10862344E-01
     6.52842100E-02     2.08162628E-03     3.35138785E-03     1.23473700E-02
     1.01657543E-02    -1.42883841E-03    -1.33487261E-03    -7.69148627E-04
     2.35231406E-03    -4.34703406E-03    -1.13747463E-02    -1.39229215E-02
    -4.17215030E-03     7.64603342E-03     3.29991081E-03    -1.04233626E-03
    -2.59028184E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.302638E+18 ->   1.302638E+18
 Unreweighted mean energy (a.u./unit cell)  :   2.522325E+07 ->   2.522321E+07


 Writing parameters to correlation.out.3.

 Computing numerical derivatives.
 Done. [total CPU time: 1s]

 NL2SOL return code : 7
 Singular convergence.

 Optimization complete (numerical instabilities at minimum).

 Iterations           : 1
 Function evaluations : 4
 Variance reduced to  : 0.13026376E+19

 Writing parameters to correlation.out.3.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 4
 =========================================================


 BEGIN VMC CALCULATION
 =====================

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          0
 2            0          1
 3            1          0
 4            0          1
 5            3          3
 6            3          3
 7            3          3
 8            3          3
 9            1          0
 10           0          1
 11           1          0
 12           0          1
 13           3          3
 14           3          3
 15           3          3
 16           3          3
 17           1          0
 18           0          1
 19           1          0
 20           0          1
 21           3          3
 22           3          3
 23           3          3
 24           3          3
 25           1          0
 26           0          1
 27           1          0
 28           0          1
 29           3          3
 30           3          3
 31           3          3
 32           3          3
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (1000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  7.7044E-03
 Done. [total CPU time: 10s]

 Kinetic energy check performed.
  Psi_S   - gradient: optimal, Laplacian: optimal.
  Jastrow - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

 =========================================================================
 In block : 1

 Acceptance ratio <level 1>        (%)  =  77.1661
 Acceptance ratio <levels 1-2>     (%)  =  44.6368
 Diffusion constant           (Bohr^2)  = 5.9871E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1226.254389110301
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1336.394696235168
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1446.535003360035
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.046517278364
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.937828734920
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 2

 Acceptance ratio <level 1>        (%)  =  77.1029
 Acceptance ratio <levels 1-2>     (%)  =  44.7042
 Diffusion constant           (Bohr^2)  = 6.7955E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1227.458686271424
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1376.018792688627
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1524.578899105830
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         108.063902143401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.575964214190
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 3

 Acceptance ratio <level 1>        (%)  =  77.1322
 Acceptance ratio <levels 1-2>     (%)  =  44.6410
 Diffusion constant           (Bohr^2)  = 6.2820E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1271.830817532434
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1331.145168421905
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1390.459519311376
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         107.741875569870
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.561226862895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 4

 Acceptance ratio <level 1>        (%)  =  76.9661
 Acceptance ratio <levels 1-2>     (%)  =  44.3987
 Diffusion constant           (Bohr^2)  = 5.6455E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1289.470764893706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1362.184958094372
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1434.899151295038
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.001856951516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.377179745412
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 5

 Acceptance ratio <level 1>        (%)  =  76.8052
 Acceptance ratio <levels 1-2>     (%)  =  44.3857
 Diffusion constant           (Bohr^2)  = 6.3729E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1277.737200872478
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1390.560539334929
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1503.383877797382
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         110.841633478301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.174525233909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 6

 Acceptance ratio <level 1>        (%)  =  77.0001
 Acceptance ratio <levels 1-2>     (%)  =  44.3448
 Diffusion constant           (Bohr^2)  = 6.4606E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1268.145236131145
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1376.756445825650
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1485.367655520155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.480767098008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.135391392726
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 7

 Acceptance ratio <level 1>        (%)  =  76.9080
 Acceptance ratio <levels 1-2>     (%)  =  44.1685
 Diffusion constant           (Bohr^2)  = 5.9609E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1295.412487217465
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1478.161604339333
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1660.910721461202
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         112.841268700366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.925205692954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 8

 Acceptance ratio <level 1>        (%)  =  76.7262
 Acceptance ratio <levels 1-2>     (%)  =  43.8597
 Diffusion constant           (Bohr^2)  = 5.6232E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1281.266698138872
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1380.310956905194
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1479.355215671514
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.067374666592
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -12.086754346328
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 9

 Acceptance ratio <level 1>        (%)  =  76.8573
 Acceptance ratio <levels 1-2>     (%)  =  44.0983
 Diffusion constant           (Bohr^2)  = 5.8594E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1287.675610349748
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1428.005851706426
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1568.336093063105
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.733791147943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.224542441664
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 10

 Acceptance ratio <level 1>        (%)  =  76.6941
 Acceptance ratio <levels 1-2>     (%)  =  43.8170
 Diffusion constant           (Bohr^2)  = 5.5934E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1280.662014759114
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1565.840678670930
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1851.019342582745
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         113.565998362813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.389441757093
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 11

 Acceptance ratio <level 1>        (%)  =  76.7401
 Acceptance ratio <levels 1-2>     (%)  =  43.7072
 Diffusion constant           (Bohr^2)  = 5.5361E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1295.832642820992
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1471.023518122583
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1646.214393424175
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.577613097969
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.728224573971
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 12

 Acceptance ratio <level 1>        (%)  =  76.6671
 Acceptance ratio <levels 1-2>     (%)  =  43.7416
 Diffusion constant           (Bohr^2)  = 5.4114E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1330.540718187241
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1408.331253621876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1486.121789056511
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.351783621204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -11.240771950655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 13

 Acceptance ratio <level 1>        (%)  =  76.4904
 Acceptance ratio <levels 1-2>     (%)  =  43.4459
 Diffusion constant           (Bohr^2)  = 5.0337E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1325.438727109023
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1597.006299040226
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1868.573870971430
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         115.646129429648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.884262495652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 14

 Acceptance ratio <level 1>        (%)  =  76.6764
 Acceptance ratio <levels 1-2>     (%)  =  43.6058
 Diffusion constant           (Bohr^2)  = 5.4576E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1316.227512950414
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1420.592133541316
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1524.956754132219
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         116.460297920804
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.738093747726
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 15

 Acceptance ratio <level 1>        (%)  =  76.4374
 Acceptance ratio <levels 1-2>     (%)  =  43.4528
 Diffusion constant           (Bohr^2)  = 5.5535E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1363.310591479016
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1400.277125369385
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1437.243659259754
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         118.627355067669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.484950587445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 16

 Acceptance ratio <level 1>        (%)  =  76.4216
 Acceptance ratio <levels 1-2>     (%)  =  43.4398
 Diffusion constant           (Bohr^2)  = 5.9411E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1384.248162797319
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1438.182062720172
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1492.115962643025
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         119.651691791803
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.541631185124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 17

 Acceptance ratio <level 1>        (%)  =  76.6169
 Acceptance ratio <levels 1-2>     (%)  =  43.3696
 Diffusion constant           (Bohr^2)  = 5.5600E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1375.447680374456
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1414.945011138434
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1454.442341902411
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         118.946114737558
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.089195745195
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 18

 Acceptance ratio <level 1>        (%)  =  76.3876
 Acceptance ratio <levels 1-2>     (%)  =  43.1473
 Diffusion constant           (Bohr^2)  = 5.7598E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1358.088025180145
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1410.616494641891
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1463.144964103637
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         119.232262518058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =         -10.035799883518
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 19

 Acceptance ratio <level 1>        (%)  =  76.5197
 Acceptance ratio <levels 1-2>     (%)  =  43.2547
 Diffusion constant           (Bohr^2)  = 5.1389E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1338.734467989590
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1552.418775049470
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1766.103082109349
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         121.010311512296
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.855048197997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 20

 Acceptance ratio <level 1>        (%)  =  76.4025
 Acceptance ratio <levels 1-2>     (%)  =  42.9176
 Diffusion constant           (Bohr^2)  = 5.8777E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1328.838413576509
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1502.770187145185
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1676.701960713860
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         121.897125863820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.656151072340
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 21

 Acceptance ratio <level 1>        (%)  =  76.2630
 Acceptance ratio <levels 1-2>     (%)  =  42.8711
 Diffusion constant           (Bohr^2)  = 4.9478E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1340.130627715100
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1476.729533947098
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1613.328440179097
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         121.961773363127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.597545106672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 22

 Acceptance ratio <level 1>        (%)  =  76.2230
 Acceptance ratio <levels 1-2>     (%)  =  42.7437
 Diffusion constant           (Bohr^2)  = 5.4899E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1344.910478482682
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1503.488674354654
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1662.066870226626
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         122.104784303004
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.585268575179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 23

 Acceptance ratio <level 1>        (%)  =  76.3365
 Acceptance ratio <levels 1-2>     (%)  =  42.8418
 Diffusion constant           (Bohr^2)  = 5.5952E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1365.909181284472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1487.796211332951
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1609.683241381431
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         121.970115774760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.692522705834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 24

 Acceptance ratio <level 1>        (%)  =  76.2295
 Acceptance ratio <levels 1-2>     (%)  =  42.6014
 Diffusion constant           (Bohr^2)  = 5.4349E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1376.259669852883
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1491.532816645874
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1606.805963438864
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         123.367225993327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.549715950439
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 25

 Acceptance ratio <level 1>        (%)  =  75.9338
 Acceptance ratio <levels 1-2>     (%)  =  42.6656
 Diffusion constant           (Bohr^2)  = 5.4806E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1393.197684890402
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1460.415792473250
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1527.633900056098
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         124.684640592510
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -9.297668394544
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 26

 Acceptance ratio <level 1>        (%)  =  75.9231
 Acceptance ratio <levels 1-2>     (%)  =  42.3112
 Diffusion constant           (Bohr^2)  = 5.3679E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1369.906826777145
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1472.777186496260
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1575.647546215374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         124.376367370929
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.786234388189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 27

 Acceptance ratio <level 1>        (%)  =  76.1175
 Acceptance ratio <levels 1-2>     (%)  =  42.2852
 Diffusion constant           (Bohr^2)  = 5.9882E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1378.954413908237
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1457.857640608850
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1536.760867309464
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         124.686075288176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.482319899132
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 28

 Acceptance ratio <level 1>        (%)  =  75.9608
 Acceptance ratio <levels 1-2>     (%)  =  42.3293
 Diffusion constant           (Bohr^2)  = 5.6189E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1418.410026401781
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1512.970266959787
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1607.530507517794
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         125.962285866524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.559663792935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 29

 Acceptance ratio <level 1>        (%)  =  75.9366
 Acceptance ratio <levels 1-2>     (%)  =  42.2219
 Diffusion constant           (Bohr^2)  = 5.0327E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1423.841727682528
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1502.721062345006
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1581.600397007485
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         125.221123931912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.160121359572
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 30

 Acceptance ratio <level 1>        (%)  =  75.9249
 Acceptance ratio <levels 1-2>     (%)  =  42.1698
 Diffusion constant           (Bohr^2)  = 5.4419E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1429.954633893742
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1478.938214487295
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1527.921795080848
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         126.446281762559
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.154525564264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 31

 Acceptance ratio <level 1>        (%)  =  75.7459
 Acceptance ratio <levels 1-2>     (%)  =  41.8629
 Diffusion constant           (Bohr^2)  = 5.8252E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1441.640542016888
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1617.091139388670
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1792.541736760453
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         127.711112706755
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.987304254924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 32

 Acceptance ratio <level 1>        (%)  =  75.6966
 Acceptance ratio <levels 1-2>     (%)  =  41.9410
 Diffusion constant           (Bohr^2)  = 5.5692E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1438.062649231882
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1541.981355236173
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1645.900061240465
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         128.724394289494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.391849574921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 33

 Acceptance ratio <level 1>        (%)  =  75.6129
 Acceptance ratio <levels 1-2>     (%)  =  42.0266
 Diffusion constant           (Bohr^2)  = 5.4719E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1479.021067272488
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1502.991283760539
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1526.961500248590
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         128.817860052045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.205162705363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 34

 Acceptance ratio <level 1>        (%)  =  75.5320
 Acceptance ratio <levels 1-2>     (%)  =  41.7736
 Diffusion constant           (Bohr^2)  = 5.4793E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1469.965610981836
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1583.517856763109
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1697.070102544382
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         129.520762363369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -8.089028628223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 35

 Acceptance ratio <level 1>        (%)  =  75.5748
 Acceptance ratio <levels 1-2>     (%)  =  41.7043
 Diffusion constant           (Bohr^2)  = 5.4620E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1475.521032285255
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1590.600000419544
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1705.678968553833
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         130.290908276571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.864594698443
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 36

 Acceptance ratio <level 1>        (%)  =  75.5599
 Acceptance ratio <levels 1-2>     (%)  =  41.8057
 Diffusion constant           (Bohr^2)  = 5.8431E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1489.766971240241
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1546.366261204419
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1602.965551168597
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         130.863150255222
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.681292861864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 37

 Acceptance ratio <level 1>        (%)  =  75.6873
 Acceptance ratio <levels 1-2>     (%)  =  41.7071
 Diffusion constant           (Bohr^2)  = 5.0821E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1506.611823072096
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1611.403619420700
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1716.195415769304
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         130.850625177227
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.795098056154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 38

 Acceptance ratio <level 1>        (%)  =  75.4776
 Acceptance ratio <levels 1-2>     (%)  =  41.3597
 Diffusion constant           (Bohr^2)  = 5.8948E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1490.961808500594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1541.437910482383
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1591.914012464172
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         132.442671082221
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.511330117115
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 39

 Acceptance ratio <level 1>        (%)  =  75.5269
 Acceptance ratio <levels 1-2>     (%)  =  41.4779
 Diffusion constant           (Bohr^2)  = 5.5948E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1477.649196304233
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1608.087479468032
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1738.525762631830
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         132.252369444810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.673038865084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 40

 Acceptance ratio <level 1>        (%)  =  75.5473
 Acceptance ratio <levels 1-2>     (%)  =  41.5309
 Diffusion constant           (Bohr^2)  = 4.8213E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1454.646819524112
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1512.738283243473
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1570.829746962836
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         132.194834457986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.324285171603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 41

 Acceptance ratio <level 1>        (%)  =  75.4655
 Acceptance ratio <levels 1-2>     (%)  =  41.2923
 Diffusion constant           (Bohr^2)  = 5.6320E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1484.893495467338
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1607.674268070625
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1730.455040673913
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         133.377514522347
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.958723047964
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 42

 Acceptance ratio <level 1>        (%)  =  75.3251
 Acceptance ratio <levels 1-2>     (%)  =  41.4272
 Diffusion constant           (Bohr^2)  = 5.7315E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1484.971515349386
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1733.262058797400
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1981.552602245414
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         134.096872250863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.734886716042
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 43

 Acceptance ratio <level 1>        (%)  =  75.3850
 Acceptance ratio <levels 1-2>     (%)  =  41.1147
 Diffusion constant           (Bohr^2)  = 5.3785E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1513.164152839674
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1640.887615867684
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1768.611078895693
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         134.923564446358
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.015223329079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 44

 Acceptance ratio <level 1>        (%)  =  75.2581
 Acceptance ratio <levels 1-2>     (%)  =  41.0198
 Diffusion constant           (Bohr^2)  = 6.1606E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1511.890075260330
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1601.111250334879
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1690.332425409427
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         134.860120203768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.148972239579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 45

 Acceptance ratio <level 1>        (%)  =  75.2367
 Acceptance ratio <levels 1-2>     (%)  =  41.1579
 Diffusion constant           (Bohr^2)  = 5.8954E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1485.014245627443
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1618.580154330331
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1752.146063033220
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         136.329072223469
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.205491210589
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 46

 Acceptance ratio <level 1>        (%)  =  75.2567
 Acceptance ratio <levels 1-2>     (%)  =  40.9538
 Diffusion constant           (Bohr^2)  = 5.5483E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1462.977245261438
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1633.570423126835
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1804.163600992232
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         137.364848714571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -7.033285235079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 47

 Acceptance ratio <level 1>        (%)  =  75.1800
 Acceptance ratio <levels 1-2>     (%)  =  40.9612
 Diffusion constant           (Bohr^2)  = 5.3846E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1481.149679133954
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1645.454400365912
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1809.759121597871
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         136.607416822208
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.870161166217
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 48

 Acceptance ratio <level 1>        (%)  =  75.1646
 Acceptance ratio <levels 1-2>     (%)  =  40.7878
 Diffusion constant           (Bohr^2)  = 5.3497E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1508.104765325510
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1607.158835442540
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1706.212905559568
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         137.228210310006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.816855750188
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 49

 Acceptance ratio <level 1>        (%)  =  74.9781
 Acceptance ratio <levels 1-2>     (%)  =  40.6376
 Diffusion constant           (Bohr^2)  = 5.1373E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1546.314357625043
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1610.137992640959
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1673.961627656875
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         138.098479663405
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.537524181264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 50

 Acceptance ratio <level 1>        (%)  =  74.9870
 Acceptance ratio <levels 1-2>     (%)  =  40.5706
 Diffusion constant           (Bohr^2)  = 5.2157E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1559.856510465390
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1865.681608869391
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2171.506707273391
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         139.794100971902
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.846208532949
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 51

 Acceptance ratio <level 1>        (%)  =  74.9075
 Acceptance ratio <levels 1-2>     (%)  =  40.4860
 Diffusion constant           (Bohr^2)  = 4.9628E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1559.090459744397
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1828.293258373148
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2097.496057001901
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         139.334631160083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.743910924986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 52

 Acceptance ratio <level 1>        (%)  =  74.8196
 Acceptance ratio <levels 1-2>     (%)  =  40.5320
 Diffusion constant           (Bohr^2)  = 5.1971E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1539.134293918727
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1616.858667063649
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1694.583040208572
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         138.642627673373
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.419212425908
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 53

 Acceptance ratio <level 1>        (%)  =  74.7833
 Acceptance ratio <levels 1-2>     (%)  =  40.3213
 Diffusion constant           (Bohr^2)  = 5.0494E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1574.247978598186
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1595.620101317858
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1616.992224037531
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         141.279779293963
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.112913835606
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 54

 Acceptance ratio <level 1>        (%)  =  74.9261
 Acceptance ratio <levels 1-2>     (%)  =  40.3660
 Diffusion constant           (Bohr^2)  = 5.4817E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1570.556702264189
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1643.102725043545
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1715.648747822900
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         140.686563406404
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.283957144252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 55

 Acceptance ratio <level 1>        (%)  =  75.0070
 Acceptance ratio <levels 1-2>     (%)  =  40.2939
 Diffusion constant           (Bohr^2)  = 4.7416E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1567.007599862351
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1607.109716381493
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1647.211832900635
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         140.758023980326
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.220524591472
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 56

 Acceptance ratio <level 1>        (%)  =  74.9172
 Acceptance ratio <levels 1-2>     (%)  =  40.3850
 Diffusion constant           (Bohr^2)  = 5.4595E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1544.947839978002
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1669.862505117046
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1794.777170256089
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         141.586665855625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.905352623730
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 57

 Acceptance ratio <level 1>        (%)  =  74.8898
 Acceptance ratio <levels 1-2>     (%)  =  40.2651
 Diffusion constant           (Bohr^2)  = 5.8049E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1569.837499741765
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1754.818462277655
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1939.799424813546
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         142.920804251766
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.000751468456
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 58

 Acceptance ratio <level 1>        (%)  =  74.9344
 Acceptance ratio <levels 1-2>     (%)  =  40.3130
 Diffusion constant           (Bohr^2)  = 4.6798E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1597.871478999417
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1746.790083928395
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1895.708688857373
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         143.846571848931
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.124112021370
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 59

 Acceptance ratio <level 1>        (%)  =  74.8665
 Acceptance ratio <levels 1-2>     (%)  =  40.3846
 Diffusion constant           (Bohr^2)  = 5.1407E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1638.682529447697
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1808.080385113133
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1977.478240778569
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         143.445888468957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -6.162822318477
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 60

 Acceptance ratio <level 1>        (%)  =  74.8275
 Acceptance ratio <levels 1-2>     (%)  =  40.1037
 Diffusion constant           (Bohr^2)  = 4.7270E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1623.955089530127
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1664.184139689031
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1704.413189847934
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         143.827947311692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.972218448614
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 61

 Acceptance ratio <level 1>        (%)  =  74.8400
 Acceptance ratio <levels 1-2>     (%)  =  40.0000
 Diffusion constant           (Bohr^2)  = 4.8035E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1631.053385586115
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1708.817112961575
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1786.580840337035
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         143.865184597684
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.731891073927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 62

 Acceptance ratio <level 1>        (%)  =  74.6238
 Acceptance ratio <levels 1-2>     (%)  =  40.0902
 Diffusion constant           (Bohr^2)  = 4.8634E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1638.222967389219
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1793.361145898566
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1948.499324407914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         145.002719390535
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.391296908681
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 63

 Acceptance ratio <level 1>        (%)  =  74.7563
 Acceptance ratio <levels 1-2>     (%)  =  39.9572
 Diffusion constant           (Bohr^2)  = 4.8971E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1637.094290841236
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1626.043522407138
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1614.992753973040
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         145.792707643773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.426102327471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 64

 Acceptance ratio <level 1>        (%)  =  74.6898
 Acceptance ratio <levels 1-2>     (%)  =  39.9084
 Diffusion constant           (Bohr^2)  = 5.0648E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1639.207002010740
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1677.624211785827
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1716.041421560913
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         146.136168674983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.327445647053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 65

 Acceptance ratio <level 1>        (%)  =  74.6098
 Acceptance ratio <levels 1-2>     (%)  =  39.9563
 Diffusion constant           (Bohr^2)  = 5.0936E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1620.525341143161
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2036.100579507011
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2451.675817870861
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         145.519775796382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.218770295940
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 66

 Acceptance ratio <level 1>        (%)  =  74.7689
 Acceptance ratio <levels 1-2>     (%)  =  39.8879
 Diffusion constant           (Bohr^2)  = 4.8247E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1626.717230180627
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2006.574015011438
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2386.430799842251
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         145.198206824572
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.252629802826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 67

 Acceptance ratio <level 1>        (%)  =  74.5610
 Acceptance ratio <levels 1-2>     (%)  =  39.7168
 Diffusion constant           (Bohr^2)  = 4.8383E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1647.474607385241
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1722.796779284686
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1798.118951184131
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         148.045920160337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -5.059440290092
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 68

 Acceptance ratio <level 1>        (%)  =  74.5512
 Acceptance ratio <levels 1-2>     (%)  =  39.8079
 Diffusion constant           (Bohr^2)  = 4.9072E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1645.242883501063
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1668.613883571023
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1691.984883640983
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         146.680704698564
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.653381282031
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 69

 Acceptance ratio <level 1>        (%)  =  74.5499
 Acceptance ratio <levels 1-2>     (%)  =  39.7368
 Diffusion constant           (Bohr^2)  = 5.1899E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1627.896580097827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1831.843921474624
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2035.791262851422
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         147.311344120636
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.652054413545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 70

 Acceptance ratio <level 1>        (%)  =  74.5326
 Acceptance ratio <levels 1-2>     (%)  =  39.6154
 Diffusion constant           (Bohr^2)  = 5.0107E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1642.173101819011
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1691.286010927170
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1740.398920035330
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         147.709160783228
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.512041669075
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 71

 Acceptance ratio <level 1>        (%)  =  74.5829
 Acceptance ratio <levels 1-2>     (%)  =  39.6605
 Diffusion constant           (Bohr^2)  = 4.7593E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1644.045361858037
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1688.238005736575
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1732.430649615113
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         148.136918749080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.447260931033
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 72

 Acceptance ratio <level 1>        (%)  =  74.3764
 Acceptance ratio <levels 1-2>     (%)  =  39.4382
 Diffusion constant           (Bohr^2)  = 4.7561E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1644.615266500099
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1723.311476440988
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1802.007686381878
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         149.172287553192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.302455292783
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 73

 Acceptance ratio <level 1>        (%)  =  74.4034
 Acceptance ratio <levels 1-2>     (%)  =  39.4066
 Diffusion constant           (Bohr^2)  = 4.8116E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1644.068524014938
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1695.214600656256
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1746.360677297574
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         149.754232857956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.041267367874
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 74

 Acceptance ratio <level 1>        (%)  =  74.5592
 Acceptance ratio <levels 1-2>     (%)  =  39.3490
 Diffusion constant           (Bohr^2)  = 4.8128E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1657.991749409670
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1730.090529612843
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1802.189309816016
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         149.566820558758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.221012132773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 75

 Acceptance ratio <level 1>        (%)  =  74.5345
 Acceptance ratio <levels 1-2>     (%)  =  39.4034
 Diffusion constant           (Bohr^2)  = 4.9648E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1643.132640792707
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1716.256530486356
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1789.380420180006
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         149.403583576382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.200824555899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 76

 Acceptance ratio <level 1>        (%)  =  74.3810
 Acceptance ratio <levels 1-2>     (%)  =  39.3578
 Diffusion constant           (Bohr^2)  = 4.7529E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1690.641927581061
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1731.242955591008
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1771.843983600957
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         150.282092485642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.366644666218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 77

 Acceptance ratio <level 1>        (%)  =  74.3299
 Acceptance ratio <levels 1-2>     (%)  =  39.3917
 Diffusion constant           (Bohr^2)  = 4.7058E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1658.283273762439
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1768.550816795580
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1878.818359828721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         150.629592411642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.275651404991
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 78

 Acceptance ratio <level 1>        (%)  =  74.0806
 Acceptance ratio <levels 1-2>     (%)  =  39.1402
 Diffusion constant           (Bohr^2)  = 5.0909E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1672.323129462323
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1741.755431135143
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1811.187732807963
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         152.062606295053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -4.231872302241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 79

 Acceptance ratio <level 1>        (%)  =  74.3266
 Acceptance ratio <levels 1-2>     (%)  =  39.0932
 Diffusion constant           (Bohr^2)  = 5.0992E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1710.961048231103
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1748.260012551415
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1785.558976871728
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         152.506640285636
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.990889040706
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 80

 Acceptance ratio <level 1>        (%)  =  74.0676
 Acceptance ratio <levels 1-2>     (%)  =  39.1002
 Diffusion constant           (Bohr^2)  = 4.8987E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1684.479803189574
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1737.276986988833
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1790.074170788093
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         153.983344057890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.601447428460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 81

 Acceptance ratio <level 1>        (%)  =  74.1546
 Acceptance ratio <levels 1-2>     (%)  =  38.9914
 Diffusion constant           (Bohr^2)  = 4.5398E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1663.359850081244
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1735.498436732623
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1807.637023384001
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         154.322360582064
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.353981421314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 82

 Acceptance ratio <level 1>        (%)  =  74.1718
 Acceptance ratio <levels 1-2>     (%)  =  38.7984
 Diffusion constant           (Bohr^2)  = 4.4298E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1683.304200645782
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1739.040076548629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1794.775952451477
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         154.461601336387
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.582059115764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 83

 Acceptance ratio <level 1>        (%)  =  74.1709
 Acceptance ratio <levels 1-2>     (%)  =  38.9783
 Diffusion constant           (Bohr^2)  = 4.5366E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1680.413948818129
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1713.056111322782
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1745.698273827436
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         154.247275575777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.765493273777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 84

 Acceptance ratio <level 1>        (%)  =  74.0248
 Acceptance ratio <levels 1-2>     (%)  =  38.9830
 Diffusion constant           (Bohr^2)  = 4.8284E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1711.248744661562
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1824.950423219519
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1938.652101777477
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         155.712444381988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.781104770951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 85

 Acceptance ratio <level 1>        (%)  =  73.9509
 Acceptance ratio <levels 1-2>     (%)  =  38.7686
 Diffusion constant           (Bohr^2)  = 4.8808E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1706.379250372046
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1825.579058327671
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1944.778866283296
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         155.247376090818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.537004473111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 86

 Acceptance ratio <level 1>        (%)  =  74.0123
 Acceptance ratio <levels 1-2>     (%)  =  38.6747
 Diffusion constant           (Bohr^2)  = 5.1706E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1739.900462378161
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1815.496482706843
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1891.092503035525
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.277655738441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.613461573696
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 87

 Acceptance ratio <level 1>        (%)  =  74.1164
 Acceptance ratio <levels 1-2>     (%)  =  38.6682
 Diffusion constant           (Bohr^2)  = 4.7683E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1729.811714980148
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1763.390928406385
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1796.970141832621
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.315213127565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.304257152449
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 88

 Acceptance ratio <level 1>        (%)  =  73.9407
 Acceptance ratio <levels 1-2>     (%)  =  38.7467
 Diffusion constant           (Bohr^2)  = 5.0565E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1737.467213742702
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1888.397673356685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2039.328132970667
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.374294320666
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.439204223753
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 89

 Acceptance ratio <level 1>        (%)  =  73.8746
 Acceptance ratio <levels 1-2>     (%)  =  38.6137
 Diffusion constant           (Bohr^2)  = 5.1435E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1749.316471811629
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1845.969381601568
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1942.622291391506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.111604971955
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.534716801758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 90

 Acceptance ratio <level 1>        (%)  =  73.8695
 Acceptance ratio <levels 1-2>     (%)  =  38.4649
 Diffusion constant           (Bohr^2)  = 4.3829E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1750.943808593464
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1772.801932810599
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1794.660057027733
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.082542541273
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.325814214780
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 91

 Acceptance ratio <level 1>        (%)  =  73.8123
 Acceptance ratio <levels 1-2>     (%)  =  38.4366
 Diffusion constant           (Bohr^2)  = 4.6724E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1767.480938907509
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1778.596544230850
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1789.712149554191
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.674366324927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.529692545058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 92

 Acceptance ratio <level 1>        (%)  =  73.8235
 Acceptance ratio <levels 1-2>     (%)  =  38.4761
 Diffusion constant           (Bohr^2)  = 4.9149E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1755.912053821232
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1743.791688875688
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1731.671323930145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         157.467487636497
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.366427398482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 93

 Acceptance ratio <level 1>        (%)  =  74.0155
 Acceptance ratio <levels 1-2>     (%)  =  38.5654
 Diffusion constant           (Bohr^2)  = 4.8549E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1760.058309403508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1795.617909072532
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1831.177508741557
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.943363696137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.418933112218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 94

 Acceptance ratio <level 1>        (%)  =  73.7458
 Acceptance ratio <levels 1-2>     (%)  =  38.2794
 Diffusion constant           (Bohr^2)  = 4.9540E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1785.010217677668
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1818.008206658782
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1851.006195639897
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         157.617503080164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.119483635453
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 95

 Acceptance ratio <level 1>        (%)  =  73.9472
 Acceptance ratio <levels 1-2>     (%)  =  38.4510
 Diffusion constant           (Bohr^2)  = 4.8840E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1732.265392633312
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1804.205244974740
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1876.145097316168
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         156.418950262565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.251735252448
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 96

 Acceptance ratio <level 1>        (%)  =  73.8091
 Acceptance ratio <levels 1-2>     (%)  =  38.3994
 Diffusion constant           (Bohr^2)  = 5.1705E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1737.811735975863
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1769.913884064155
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1802.016032152447
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         157.325049368322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.172274702705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 97

 Acceptance ratio <level 1>        (%)  =  74.0560
 Acceptance ratio <levels 1-2>     (%)  =  38.3729
 Diffusion constant           (Bohr^2)  = 4.6937E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1748.649735212186
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1821.776704772210
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1894.903674332233
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         158.927905349825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.941103261096
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 98

 Acceptance ratio <level 1>        (%)  =  73.8625
 Acceptance ratio <levels 1-2>     (%)  =  38.1078
 Diffusion constant           (Bohr^2)  = 5.0511E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1767.228853890265
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1934.823985775234
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2102.419117660203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         159.711705003195
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -3.006725252996
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 99

 Acceptance ratio <level 1>        (%)  =  73.7807
 Acceptance ratio <levels 1-2>     (%)  =  38.2673
 Diffusion constant           (Bohr^2)  = 4.6548E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1769.739694122447
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1819.961593165784
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1870.183492209120
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         160.302981761864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.852203992293
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 100

 Acceptance ratio <level 1>        (%)  =  73.6426
 Acceptance ratio <levels 1-2>     (%)  =  37.9743
 Diffusion constant           (Bohr^2)  = 5.1797E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1775.090729577711
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1765.215595710475
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1755.340461843237
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         161.289237337521
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.592773255071
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 101

 Acceptance ratio <level 1>        (%)  =  73.8337
 Acceptance ratio <levels 1-2>     (%)  =  38.0971
 Diffusion constant           (Bohr^2)  = 4.7173E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1771.199665166470
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1794.695091359308
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1818.190517552146
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         161.462262329235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.462662973547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 102

 Acceptance ratio <level 1>        (%)  =  73.7235
 Acceptance ratio <levels 1-2>     (%)  =  38.0580
 Diffusion constant           (Bohr^2)  = 4.5513E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1755.797093074390
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1780.214745427835
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1804.632397781281
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         161.039412660850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.706483117307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 103

 Acceptance ratio <level 1>        (%)  =  73.7426
 Acceptance ratio <levels 1-2>     (%)  =  38.2180
 Diffusion constant           (Bohr^2)  = 4.5895E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1773.619767225696
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2185.237762833240
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2596.855758440784
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         162.184453171381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.589363303114
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 104

 Acceptance ratio <level 1>        (%)  =  73.6179
 Acceptance ratio <levels 1-2>     (%)  =  38.0952
 Diffusion constant           (Bohr^2)  = 5.0245E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1820.678870518457
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1789.295857856908
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1757.912845195360
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         162.278961563241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.529615141491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 105

 Acceptance ratio <level 1>        (%)  =  73.5700
 Acceptance ratio <levels 1-2>     (%)  =  37.9511
 Diffusion constant           (Bohr^2)  = 4.7911E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1816.347211513786
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1923.262026111493
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2030.176840709201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         162.393538080456
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.361659852564
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 106

 Acceptance ratio <level 1>        (%)  =  73.6300
 Acceptance ratio <levels 1-2>     (%)  =  37.8785
 Diffusion constant           (Bohr^2)  = 4.9030E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1816.433507200045
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1813.569215300887
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1810.704923401728
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         162.563400020490
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.565204531992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 107

 Acceptance ratio <level 1>        (%)  =  73.5561
 Acceptance ratio <levels 1-2>     (%)  =  37.9241
 Diffusion constant           (Bohr^2)  = 4.7731E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1800.007128767705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1818.999887818987
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1837.992646870269
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         162.690647963526
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.371041562957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 108

 Acceptance ratio <level 1>        (%)  =  73.6579
 Acceptance ratio <levels 1-2>     (%)  =  38.0069
 Diffusion constant           (Bohr^2)  = 4.8178E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1814.448289710252
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1864.237362429856
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1914.026435149460
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         162.713579863265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.287255211545
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 109

 Acceptance ratio <level 1>        (%)  =  73.7323
 Acceptance ratio <levels 1-2>     (%)  =  37.6855
 Diffusion constant           (Bohr^2)  = 4.5978E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1811.125121643575
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1930.386963021574
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2049.648804399572
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         163.681835381072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.255511504655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 110

 Acceptance ratio <level 1>        (%)  =  73.3877
 Acceptance ratio <levels 1-2>     (%)  =  37.6739
 Diffusion constant           (Bohr^2)  = 4.6861E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1812.426981398758
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1838.835500390463
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1865.244019382168
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         164.003153144592
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.165672492616
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 111

 Acceptance ratio <level 1>        (%)  =  73.5775
 Acceptance ratio <levels 1-2>     (%)  =  37.7595
 Diffusion constant           (Bohr^2)  = 4.7939E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1819.839474627723
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1826.106247921025
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1832.373021214328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         164.287490599566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.157643321912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 112

 Acceptance ratio <level 1>        (%)  =  73.4993
 Acceptance ratio <levels 1-2>     (%)  =  37.6869
 Diffusion constant           (Bohr^2)  = 4.4588E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1810.382706577810
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1866.080876666097
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1921.779046754384
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         164.385142553042
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.866723502159
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 113

 Acceptance ratio <level 1>        (%)  =  73.4175
 Acceptance ratio <levels 1-2>     (%)  =  37.5005
 Diffusion constant           (Bohr^2)  = 4.8658E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1811.868332017260
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2145.863920323513
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2479.859508629766
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         164.846257898795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.059212254988
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 114

 Acceptance ratio <level 1>        (%)  =  73.4087
 Acceptance ratio <levels 1-2>     (%)  =  37.4995
 Diffusion constant           (Bohr^2)  = 4.5361E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1834.530489744151
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1826.335465214880
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1818.140440685609
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         166.231111780697
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.857936230323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 115

 Acceptance ratio <level 1>        (%)  =  73.3389
 Acceptance ratio <levels 1-2>     (%)  =  37.6204
 Diffusion constant           (Bohr^2)  = 4.7250E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1810.464345272884
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1858.599743796222
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1906.735142319561
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         166.534536495671
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.046761240653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 116

 Acceptance ratio <level 1>        (%)  =  73.4575
 Acceptance ratio <levels 1-2>     (%)  =  37.4191
 Diffusion constant           (Bohr^2)  = 4.5491E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1849.654651949544
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1860.511848135255
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1871.369044320965
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         167.574993574448
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.041714623927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 117

 Acceptance ratio <level 1>        (%)  =  73.2161
 Acceptance ratio <levels 1-2>     (%)  =  37.3047
 Diffusion constant           (Bohr^2)  = 4.1779E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1858.760418966476
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1885.064338991465
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1911.368259016454
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         166.764361093473
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.155097859986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 118

 Acceptance ratio <level 1>        (%)  =  73.3659
 Acceptance ratio <levels 1-2>     (%)  =  37.4507
 Diffusion constant           (Bohr^2)  = 4.4378E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1848.544265234016
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1810.447601630106
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1772.350938026198
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         166.385135397199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.156855570873
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 119

 Acceptance ratio <level 1>        (%)  =  73.3836
 Acceptance ratio <levels 1-2>     (%)  =  37.3693
 Diffusion constant           (Bohr^2)  = 4.4133E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1861.145442292075
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1898.745707971996
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1936.345973651917
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.007903356976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.828991799097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 120

 Acceptance ratio <level 1>        (%)  =  73.4245
 Acceptance ratio <levels 1-2>     (%)  =  37.4879
 Diffusion constant           (Bohr^2)  = 4.3350E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1873.871502716705
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1878.425701712341
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1882.979900707977
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.536561750252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.915970216994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 121

 Acceptance ratio <level 1>        (%)  =  73.2794
 Acceptance ratio <levels 1-2>     (%)  =  37.3163
 Diffusion constant           (Bohr^2)  = 4.6758E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1870.724435750694
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1868.490776101159
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1866.257116451623
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.611552422308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -2.036842509433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 122

 Acceptance ratio <level 1>        (%)  =  73.3710
 Acceptance ratio <levels 1-2>     (%)  =  37.4916
 Diffusion constant           (Bohr^2)  = 4.4453E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1862.132578943454
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2001.752433013224
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2141.372287082993
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.196179213026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.980858261489
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 123

 Acceptance ratio <level 1>        (%)  =  73.1185
 Acceptance ratio <levels 1-2>     (%)  =  37.2214
 Diffusion constant           (Bohr^2)  = 4.5569E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1867.577282576372
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1990.252531358621
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2112.927780140870
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.841528038374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.593529819668
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 124

 Acceptance ratio <level 1>        (%)  =  73.1180
 Acceptance ratio <levels 1-2>     (%)  =  37.1708
 Diffusion constant           (Bohr^2)  = 4.6359E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1881.190945919743
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1813.075502266987
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1744.960058614231
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.856558419424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.487245156288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 125

 Acceptance ratio <level 1>        (%)  =  73.0608
 Acceptance ratio <levels 1-2>     (%)  =  37.2066
 Diffusion constant           (Bohr^2)  = 4.1090E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1843.612648445930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1930.652410830929
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2017.692173215928
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.392446865705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.608471783429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 126

 Acceptance ratio <level 1>        (%)  =  73.2259
 Acceptance ratio <levels 1-2>     (%)  =  37.1350
 Diffusion constant           (Bohr^2)  = 4.2393E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1879.757682819383
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1952.606016275218
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2025.454349731053
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.250818792531
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.692896599525
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 127

 Acceptance ratio <level 1>        (%)  =  73.1506
 Acceptance ratio <levels 1-2>     (%)  =  37.0852
 Diffusion constant           (Bohr^2)  = 4.5475E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1850.549920524605
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1875.709313445418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1900.868706366231
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.141840059956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.420963631646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 128

 Acceptance ratio <level 1>        (%)  =  73.2264
 Acceptance ratio <levels 1-2>     (%)  =  37.1089
 Diffusion constant           (Bohr^2)  = 4.3153E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1844.011341257575
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1936.314893379014
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2028.618445500454
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.942666287122
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.341806974746
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 129

 Acceptance ratio <level 1>        (%)  =  73.0441
 Acceptance ratio <levels 1-2>     (%)  =  37.0712
 Diffusion constant           (Bohr^2)  = 4.1111E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1835.458914854731
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1858.329006258705
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1881.199097662679
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         168.521113455604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.432842999901
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 130

 Acceptance ratio <level 1>        (%)  =  73.2222
 Acceptance ratio <levels 1-2>     (%)  =  37.1461
 Diffusion constant           (Bohr^2)  = 4.7897E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1859.219768618975
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1925.261393719769
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1991.303018820563
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         169.392567488607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.262712836633
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 131

 Acceptance ratio <level 1>        (%)  =  73.1115
 Acceptance ratio <levels 1-2>     (%)  =  37.0285
 Diffusion constant           (Bohr^2)  = 4.2695E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1866.622405281149
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        6149.121063820001
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =       10431.619722358868
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         170.505959795818
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.217557528831
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 132

 Acceptance ratio <level 1>        (%)  =  72.9674
 Acceptance ratio <levels 1-2>     (%)  =  36.8462
 Diffusion constant           (Bohr^2)  = 4.5465E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1880.605272973924
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1889.096728108042
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1897.588183242161
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         171.233868144173
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.229914083797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 133

 Acceptance ratio <level 1>        (%)  =  73.0008
 Acceptance ratio <levels 1-2>     (%)  =  36.8657
 Diffusion constant           (Bohr^2)  = 4.2738E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1877.328825806474
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1859.165347772401
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1841.001869738328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         170.119526632590
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.276273217850
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 134

 Acceptance ratio <level 1>        (%)  =  73.0543
 Acceptance ratio <levels 1-2>     (%)  =  36.8141
 Diffusion constant           (Bohr^2)  = 4.3467E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1931.298778454535
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1893.756216955407
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1856.213655456278
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         170.828647990080
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -1.066643276695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 135

 Acceptance ratio <level 1>        (%)  =  72.9925
 Acceptance ratio <levels 1-2>     (%)  =  36.7583
 Diffusion constant           (Bohr^2)  = 4.3963E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1892.650903078914
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1874.066073917535
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1855.481244756155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         171.061239325454
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.709634662842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 136

 Acceptance ratio <level 1>        (%)  =  72.9883
 Acceptance ratio <levels 1-2>     (%)  =  36.7239
 Diffusion constant           (Bohr^2)  = 4.3929E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1911.894274650480
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1852.738036326630
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1793.581798002780
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         171.588631074467
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.840794542743
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 137

 Acceptance ratio <level 1>        (%)  =  72.9971
 Acceptance ratio <levels 1-2>     (%)  =  36.7476
 Diffusion constant           (Bohr^2)  = 4.7081E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1894.179109254786
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1941.913644432949
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1989.648179611112
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         171.580618220317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.581769983179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 138

 Acceptance ratio <level 1>        (%)  =  73.0004
 Acceptance ratio <levels 1-2>     (%)  =  36.5188
 Diffusion constant           (Bohr^2)  = 4.3468E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1902.636181298113
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1910.330947223364
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1918.025713148615
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         172.283754590762
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.854642123252
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 139

 Acceptance ratio <level 1>        (%)  =  72.8306
 Acceptance ratio <levels 1-2>     (%)  =  36.6234
 Diffusion constant           (Bohr^2)  = 4.1418E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1896.848400423436
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1883.041981155347
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1869.235561887259
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         171.877620592613
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.854576082409
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 140

 Acceptance ratio <level 1>        (%)  =  72.8176
 Acceptance ratio <levels 1-2>     (%)  =  36.6304
 Diffusion constant           (Bohr^2)  = 4.3966E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1904.243154795845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2003.060482235450
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2101.877809675055
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         172.783633490546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.661492856975
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 141

 Acceptance ratio <level 1>        (%)  =  72.9543
 Acceptance ratio <levels 1-2>     (%)  =  36.4686
 Diffusion constant           (Bohr^2)  = 4.3741E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1910.759568848309
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1992.204938549217
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2073.650308250125
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         174.081788259209
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.692627945197
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 142

 Acceptance ratio <level 1>        (%)  =  72.8971
 Acceptance ratio <levels 1-2>     (%)  =  36.8173
 Diffusion constant           (Bohr^2)  = 4.5249E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1915.070029045724
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2141.493714618063
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2367.917400190402
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         173.447508090067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.508267463035
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 143

 Acceptance ratio <level 1>        (%)  =  72.8864
 Acceptance ratio <levels 1-2>     (%)  =  36.5741
 Diffusion constant           (Bohr^2)  = 4.2910E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1915.546318013267
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1922.402116856630
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1929.257915699993
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         174.001406357910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.436134425216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 144

 Acceptance ratio <level 1>        (%)  =  72.8590
 Acceptance ratio <levels 1-2>     (%)  =  36.4895
 Diffusion constant           (Bohr^2)  = 4.1961E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1924.001121856385
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1984.806971864514
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2045.612821872644
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         173.259856859712
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.265138157569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 145

 Acceptance ratio <level 1>        (%)  =  72.7762
 Acceptance ratio <levels 1-2>     (%)  =  36.4546
 Diffusion constant           (Bohr^2)  = 4.4398E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1899.448114364653
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1937.308436640421
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1975.168758916190
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         173.121615183674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.186905572703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 146

 Acceptance ratio <level 1>        (%)  =  72.9771
 Acceptance ratio <levels 1-2>     (%)  =  36.5434
 Diffusion constant           (Bohr^2)  = 4.5478E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1931.810779716184
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1955.393394417312
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1978.976009118441
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.505745013688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.185416235536
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 147

 Acceptance ratio <level 1>        (%)  =  73.0166
 Acceptance ratio <levels 1-2>     (%)  =  36.5388
 Diffusion constant           (Bohr^2)  = 4.2746E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1914.441740867511
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2900.612794211087
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3886.783847554665
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.810725048924
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.203565084889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 148

 Acceptance ratio <level 1>        (%)  =  73.0022
 Acceptance ratio <levels 1-2>     (%)  =  36.6885
 Diffusion constant           (Bohr^2)  = 4.4033E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1914.196025309969
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1955.169344413373
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1996.142663516777
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.307694596003
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.233599989139
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 149

 Acceptance ratio <level 1>        (%)  =  72.6218
 Acceptance ratio <levels 1-2>     (%)  =  36.3272
 Diffusion constant           (Bohr^2)  = 4.7812E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1944.790078575640
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1905.620452021483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1866.450825467327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         176.748150637794
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.100647991815
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 150

 Acceptance ratio <level 1>        (%)  =  72.8185
 Acceptance ratio <levels 1-2>     (%)  =  36.4407
 Diffusion constant           (Bohr^2)  = 4.4484E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1939.042550971827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1948.287530696497
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1957.532510421166
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.500682335295
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.329430481669
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 151

 Acceptance ratio <level 1>        (%)  =  72.7679
 Acceptance ratio <levels 1-2>     (%)  =  36.2486
 Diffusion constant           (Bohr^2)  = 4.7292E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1930.441204155501
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1925.236967851707
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1920.032731547914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.101037778242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.333683915610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 152

 Acceptance ratio <level 1>        (%)  =  72.6758
 Acceptance ratio <levels 1-2>     (%)  =  36.2774
 Diffusion constant           (Bohr^2)  = 4.2690E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1932.338265843523
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2006.965789607460
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2081.593313371397
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.620021045065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.106583583318
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 153

 Acceptance ratio <level 1>        (%)  =  72.6144
 Acceptance ratio <levels 1-2>     (%)  =  36.4188
 Diffusion constant           (Bohr^2)  = 4.4488E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1903.709440958919
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1948.663527230156
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1993.617613501393
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         175.870197207094
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.084650002557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 154

 Acceptance ratio <level 1>        (%)  =  72.6711
 Acceptance ratio <levels 1-2>     (%)  =  36.2235
 Diffusion constant           (Bohr^2)  = 4.5817E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1935.594393165714
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1959.181842809403
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1982.769292453091
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         177.420195723009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.005089702282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 155

 Acceptance ratio <level 1>        (%)  =  72.7437
 Acceptance ratio <levels 1-2>     (%)  =  36.2644
 Diffusion constant           (Bohr^2)  = 4.4054E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1913.905279228744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1921.177465699781
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1928.449652170817
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         176.496561241779
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.185489928154
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 156

 Acceptance ratio <level 1>        (%)  =  72.6414
 Acceptance ratio <levels 1-2>     (%)  =  36.1314
 Diffusion constant           (Bohr^2)  = 4.1436E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1917.246115913375
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1910.889519142633
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1904.532922371892
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         177.064090400099
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =          -0.119314798281
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 157

 Acceptance ratio <level 1>        (%)  =  72.5242
 Acceptance ratio <levels 1-2>     (%)  =  35.9031
 Diffusion constant           (Bohr^2)  = 4.4590E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1931.637436687428
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2128.740208406019
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2325.842980124610
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         176.443755737430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.295502168369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 158

 Acceptance ratio <level 1>        (%)  =  72.8674
 Acceptance ratio <levels 1-2>     (%)  =  36.0347
 Diffusion constant           (Bohr^2)  = 4.2256E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1951.975666405181
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1957.892894356228
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1963.810122307276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         179.104882324461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.393964823580
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 159

 Acceptance ratio <level 1>        (%)  =  72.4372
 Acceptance ratio <levels 1-2>     (%)  =  35.8659
 Diffusion constant           (Bohr^2)  = 4.6083E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1955.318279907510
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1977.091900915344
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1998.865521923177
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         179.370088661405
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.170488876359
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 160

 Acceptance ratio <level 1>        (%)  =  72.6521
 Acceptance ratio <levels 1-2>     (%)  =  35.9510
 Diffusion constant           (Bohr^2)  = 4.3346E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1945.666505128314
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2035.101034990521
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2124.535564852727
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         178.585869885962
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.343327274459
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 161

 Acceptance ratio <level 1>        (%)  =  72.5307
 Acceptance ratio <levels 1-2>     (%)  =  35.9384
 Diffusion constant           (Bohr^2)  = 4.4303E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1974.430057188830
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1965.398113039278
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1956.366168889725
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         177.529856012299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.363535681626
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 162

 Acceptance ratio <level 1>        (%)  =  72.6311
 Acceptance ratio <levels 1-2>     (%)  =  36.0696
 Diffusion constant           (Bohr^2)  = 4.3910E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1958.335794064170
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2227.944943310550
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2497.554092556929
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         179.376738896659
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.307021258614
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 163

 Acceptance ratio <level 1>        (%)  =  72.4902
 Acceptance ratio <levels 1-2>     (%)  =  35.8445
 Diffusion constant           (Bohr^2)  = 4.1548E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1926.750092632124
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1908.684812011668
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1890.619531391212
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         178.442346770202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.653618047698
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 164

 Acceptance ratio <level 1>        (%)  =  72.5358
 Acceptance ratio <levels 1-2>     (%)  =  36.0059
 Diffusion constant           (Bohr^2)  = 4.6566E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1931.320565451712
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1973.422023295477
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2015.523481139243
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         179.320062176726
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.573396758701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 165

 Acceptance ratio <level 1>        (%)  =  72.4540
 Acceptance ratio <levels 1-2>     (%)  =  35.8719
 Diffusion constant           (Bohr^2)  = 4.8883E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1963.365061981870
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2158.698810051646
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2354.032558121421
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         180.499587473677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.752252540961
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 166

 Acceptance ratio <level 1>        (%)  =  72.4307
 Acceptance ratio <levels 1-2>     (%)  =  35.8519
 Diffusion constant           (Bohr^2)  = 4.4623E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1954.019788986823
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1953.520276119311
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1953.020763251800
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         180.562850798159
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.602840928433
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 167

 Acceptance ratio <level 1>        (%)  =  72.4874
 Acceptance ratio <levels 1-2>     (%)  =  35.9212
 Diffusion constant           (Bohr^2)  = 4.7795E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1986.274502344422
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2126.176136724844
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2266.077771105266
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         180.329547003872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.730812272791
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 168

 Acceptance ratio <level 1>        (%)  =  72.5586
 Acceptance ratio <levels 1-2>     (%)  =  35.7901
 Diffusion constant           (Bohr^2)  = 4.2195E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2007.293489972559
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1962.234312097698
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1917.175134222836
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         181.266934148086
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.790853171467
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 169

 Acceptance ratio <level 1>        (%)  =  72.5260
 Acceptance ratio <levels 1-2>     (%)  =  35.6766
 Diffusion constant           (Bohr^2)  = 4.4436E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2019.053929681962
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2014.765571099408
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2010.477212516852
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         181.310630525199
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.677139952877
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 170

 Acceptance ratio <level 1>        (%)  =  72.4265
 Acceptance ratio <levels 1-2>     (%)  =  35.5906
 Diffusion constant           (Bohr^2)  = 4.2774E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2005.291984809046
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2051.610198955510
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2097.928413101975
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         181.706925512422
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.840908885015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 171

 Acceptance ratio <level 1>        (%)  =  72.5651
 Acceptance ratio <levels 1-2>     (%)  =  35.8291
 Diffusion constant           (Bohr^2)  = 3.9475E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1973.031575246217
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2102.961470094032
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2232.891364941848
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         180.209028255128
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.758319823103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 172

 Acceptance ratio <level 1>        (%)  =  72.4944
 Acceptance ratio <levels 1-2>     (%)  =  35.8026
 Diffusion constant           (Bohr^2)  = 4.1640E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1971.668162933995
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1976.329136623498
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1980.990110313002
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         182.938708818835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.829579407980
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 173

 Acceptance ratio <level 1>        (%)  =  72.5042
 Acceptance ratio <levels 1-2>     (%)  =  35.6734
 Diffusion constant           (Bohr^2)  = 4.1068E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1982.606605692965
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2114.951880570955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2247.297155448947
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.682630911370
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.741461629594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 174

 Acceptance ratio <level 1>        (%)  =  72.4591
 Acceptance ratio <levels 1-2>     (%)  =  35.6031
 Diffusion constant           (Bohr^2)  = 4.4864E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2000.232484598564
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2024.244041083375
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2048.255597568184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         181.914237385445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.630861770764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 175

 Acceptance ratio <level 1>        (%)  =  72.3256
 Acceptance ratio <levels 1-2>     (%)  =  35.5418
 Diffusion constant           (Bohr^2)  = 4.0365E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1983.793852052461
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1965.286907006275
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1946.779961960089
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         181.866380931642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.882926568863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 176

 Acceptance ratio <level 1>        (%)  =  72.4107
 Acceptance ratio <levels 1-2>     (%)  =  35.5845
 Diffusion constant           (Bohr^2)  = 4.5047E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1979.741321826764
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1917.532190432634
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1855.323059038505
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.705058500562
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           0.929158812804
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 177

 Acceptance ratio <level 1>        (%)  =  72.5065
 Acceptance ratio <levels 1-2>     (%)  =  35.7292
 Diffusion constant           (Bohr^2)  = 4.7708E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2007.341921158026
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2019.662987878016
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2031.984054598007
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.106199610856
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.185808227204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 178

 Acceptance ratio <level 1>        (%)  =  72.3317
 Acceptance ratio <levels 1-2>     (%)  =  35.7315
 Diffusion constant           (Bohr^2)  = 4.1612E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2000.217968598480
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1984.651211282457
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1969.084453966435
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.953281392920
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.181940969833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 179

 Acceptance ratio <level 1>        (%)  =  72.6074
 Acceptance ratio <levels 1-2>     (%)  =  35.6166
 Diffusion constant           (Bohr^2)  = 4.6036E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2022.290551272350
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2109.078673328491
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2195.866795384632
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         182.742237478499
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.390055383992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 180

 Acceptance ratio <level 1>        (%)  =  72.5460
 Acceptance ratio <levels 1-2>     (%)  =  35.5725
 Diffusion constant           (Bohr^2)  = 4.5992E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1992.791798629778
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2019.835974093611
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2046.880149557445
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         182.041088468534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.338369504644
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 181

 Acceptance ratio <level 1>        (%)  =  72.3168
 Acceptance ratio <levels 1-2>     (%)  =  35.5841
 Diffusion constant           (Bohr^2)  = 4.4055E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1994.909583982056
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2045.769462601713
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2096.629341221369
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         183.523424780436
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.247543663608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 182

 Acceptance ratio <level 1>        (%)  =  72.3465
 Acceptance ratio <levels 1-2>     (%)  =  35.3232
 Diffusion constant           (Bohr^2)  = 4.1306E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2009.783578889555
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2028.092585732092
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2046.401592574630
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         182.905140750040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.161609411778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 183

 Acceptance ratio <level 1>        (%)  =  72.1554
 Acceptance ratio <levels 1-2>     (%)  =  35.5632
 Diffusion constant           (Bohr^2)  = 4.5063E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2027.122338758934
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1987.215160949100
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1947.307983139267
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         184.819196219750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.293273627578
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 184

 Acceptance ratio <level 1>        (%)  =  72.3814
 Acceptance ratio <levels 1-2>     (%)  =  35.4967
 Diffusion constant           (Bohr^2)  = 4.2652E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2011.204586980178
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1980.694653529076
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1950.184720077975
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         185.902828122487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.145760709839
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 185

 Acceptance ratio <level 1>        (%)  =  72.1870
 Acceptance ratio <levels 1-2>     (%)  =  35.2400
 Diffusion constant           (Bohr^2)  = 4.4245E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2038.367639024078
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2032.599483015426
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2026.831327006774
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         186.474710939856
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.406932641447
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 186

 Acceptance ratio <level 1>        (%)  =  72.3191
 Acceptance ratio <levels 1-2>     (%)  =  35.3046
 Diffusion constant           (Bohr^2)  = 4.3687E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2014.788290230291
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2156.739210230861
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2298.690130231431
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         186.021946496270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.535115347187
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 187

 Acceptance ratio <level 1>        (%)  =  72.0726
 Acceptance ratio <levels 1-2>     (%)  =  35.1279
 Diffusion constant           (Bohr^2)  = 4.0719E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        1992.759532601625
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2138.142168782251
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2283.524804962877
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         184.301598146276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.685460748739
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 188

 Acceptance ratio <level 1>        (%)  =  72.3317
 Acceptance ratio <levels 1-2>     (%)  =  35.2581
 Diffusion constant           (Bohr^2)  = 4.3545E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2005.788770011134
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2028.492128797608
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2051.195487584082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         185.798861178137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.722246705826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 189

 Acceptance ratio <level 1>        (%)  =  72.4293
 Acceptance ratio <levels 1-2>     (%)  =  35.2381
 Diffusion constant           (Bohr^2)  = 4.2922E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2004.202475932213
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2074.731335598590
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2145.260195264967
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         186.412806244593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.772997951388
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 190

 Acceptance ratio <level 1>        (%)  =  72.2480
 Acceptance ratio <levels 1-2>     (%)  =  35.1772
 Diffusion constant           (Bohr^2)  = 4.2541E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2011.721335304587
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2039.624722525795
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2067.528109747003
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         184.796653662414
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.905671767691
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 191

 Acceptance ratio <level 1>        (%)  =  72.2256
 Acceptance ratio <levels 1-2>     (%)  =  35.1646
 Diffusion constant           (Bohr^2)  = 4.1565E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2055.728944104443
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2111.399728803145
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2167.070513501846
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         187.261858090431
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.818980308871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 192

 Acceptance ratio <level 1>        (%)  =  72.1340
 Acceptance ratio <levels 1-2>     (%)  =  35.2218
 Diffusion constant           (Bohr^2)  = 4.2209E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2065.942571509198
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2051.900947611486
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2037.859323713775
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         187.030272991329
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.789028313637
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 193

 Acceptance ratio <level 1>        (%)  =  72.1624
 Acceptance ratio <levels 1-2>     (%)  =  35.2051
 Diffusion constant           (Bohr^2)  = 4.6923E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2063.257527029249
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2000.563721484255
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1937.869915939259
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         187.571874909406
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.021261150918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 194

 Acceptance ratio <level 1>        (%)  =  72.1168
 Acceptance ratio <levels 1-2>     (%)  =  35.1158
 Diffusion constant           (Bohr^2)  = 4.2664E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2087.434648993561
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2249.263342747046
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2411.092036500530
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.570309343703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.877951928385
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 195

 Acceptance ratio <level 1>        (%)  =  72.2377
 Acceptance ratio <levels 1-2>     (%)  =  35.2409
 Diffusion constant           (Bohr^2)  = 4.6383E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2073.405545586254
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2148.545052628624
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2223.684559670994
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.512032528352
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.642103362015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 196

 Acceptance ratio <level 1>        (%)  =  72.0866
 Acceptance ratio <levels 1-2>     (%)  =  34.8377
 Diffusion constant           (Bohr^2)  = 4.3526E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2068.916373322869
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2075.803236369494
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2082.690099416119
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.385322239773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.863052487566
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 197

 Acceptance ratio <level 1>        (%)  =  72.1103
 Acceptance ratio <levels 1-2>     (%)  =  34.8833
 Diffusion constant           (Bohr^2)  = 4.3628E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2066.470087710304
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2350.582601089269
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2634.695114468233
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.567275313970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.730287896879
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 198

 Acceptance ratio <level 1>        (%)  =  71.9648
 Acceptance ratio <levels 1-2>     (%)  =  34.8828
 Diffusion constant           (Bohr^2)  = 4.3848E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2054.679031104286
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2058.505153566093
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2062.331276027900
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.703033350828
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.700006424149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 199

 Acceptance ratio <level 1>        (%)  =  72.0694
 Acceptance ratio <levels 1-2>     (%)  =  34.7977
 Diffusion constant           (Bohr^2)  = 4.0407E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2070.829498184788
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2042.443672592521
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2014.057847000254
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         190.145688826103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.826044865152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 200

 Acceptance ratio <level 1>        (%)  =  71.9136
 Acceptance ratio <levels 1-2>     (%)  =  34.9363
 Diffusion constant           (Bohr^2)  = 4.5073E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2075.956379500263
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2011.958471889278
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1947.960564278291
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.452067262986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.933142385513
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 201

 Acceptance ratio <level 1>        (%)  =  72.2373
 Acceptance ratio <levels 1-2>     (%)  =  35.0033
 Diffusion constant           (Bohr^2)  = 4.5795E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2055.710912056114
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2137.011391488346
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2218.311870920579
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         188.662142885770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.836620254089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 202

 Acceptance ratio <level 1>        (%)  =  71.7978
 Acceptance ratio <levels 1-2>     (%)  =  34.5457
 Diffusion constant           (Bohr^2)  = 4.2943E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2063.500742047331
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        1998.353623695985
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1933.206505344639
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         188.896686836240
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.857111473582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 203

 Acceptance ratio <level 1>        (%)  =  71.9801
 Acceptance ratio <levels 1-2>     (%)  =  34.8079
 Diffusion constant           (Bohr^2)  = 4.4013E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2061.986796097618
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2081.626616606546
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2101.266437115472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         190.310909755006
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.987212231372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 204

 Acceptance ratio <level 1>        (%)  =  72.1159
 Acceptance ratio <levels 1-2>     (%)  =  35.0214
 Diffusion constant           (Bohr^2)  = 4.3856E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2035.969094250298
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2040.741109089394
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2045.513123928490
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.998263578604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.960529014942
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 205

 Acceptance ratio <level 1>        (%)  =  71.7508
 Acceptance ratio <levels 1-2>     (%)  =  34.6368
 Diffusion constant           (Bohr^2)  = 4.0823E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2046.008854484709
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2066.508579775384
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2087.008305066059
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         190.123560358806
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.789220304486
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 206

 Acceptance ratio <level 1>        (%)  =  71.9643
 Acceptance ratio <levels 1-2>     (%)  =  34.8368
 Diffusion constant           (Bohr^2)  = 3.7339E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2062.834358040183
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2133.589985353954
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2204.345612667724
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         191.517198581998
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           1.805913721125
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 207

 Acceptance ratio <level 1>        (%)  =  71.9485
 Acceptance ratio <levels 1-2>     (%)  =  34.8382
 Diffusion constant           (Bohr^2)  = 4.4858E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2064.899240329269
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2072.033332850008
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2079.167425370747
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.590681085666
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.028000452382
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 208

 Acceptance ratio <level 1>        (%)  =  71.9806
 Acceptance ratio <levels 1-2>     (%)  =  34.5736
 Diffusion constant           (Bohr^2)  = 4.2013E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2059.592695574418
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2062.301175922703
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2065.009656270990
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.923426262994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.138440486992
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 209

 Acceptance ratio <level 1>        (%)  =  71.8852
 Acceptance ratio <levels 1-2>     (%)  =  34.7726
 Diffusion constant           (Bohr^2)  = 4.3784E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2043.125395230845
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2174.656467420435
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2306.187539610024
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         191.010767833617
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.058095094202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 210

 Acceptance ratio <level 1>        (%)  =  71.8871
 Acceptance ratio <levels 1-2>     (%)  =  34.6931
 Diffusion constant           (Bohr^2)  = 4.1512E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2022.602951668706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2016.111974454037
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2009.620997239368
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         189.753523287365
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.373121138196
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 211

 Acceptance ratio <level 1>        (%)  =  72.0443
 Acceptance ratio <levels 1-2>     (%)  =  34.9535
 Diffusion constant           (Bohr^2)  = 4.2681E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2054.250601420298
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2047.535797663688
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2040.820993907078
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         191.112805185457
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.318930638522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 212

 Acceptance ratio <level 1>        (%)  =  71.7625
 Acceptance ratio <levels 1-2>     (%)  =  34.6503
 Diffusion constant           (Bohr^2)  = 4.3256E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2050.956900628569
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2127.358388638283
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2203.759876647995
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         191.848826726391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.171200343608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 213

 Acceptance ratio <level 1>        (%)  =  71.9992
 Acceptance ratio <levels 1-2>     (%)  =  34.6015
 Diffusion constant           (Bohr^2)  = 4.4526E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2097.778920584594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2119.866843929542
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2141.954767274488
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         191.844407910190
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.366001734655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 214

 Acceptance ratio <level 1>        (%)  =  71.9559
 Acceptance ratio <levels 1-2>     (%)  =  34.5708
 Diffusion constant           (Bohr^2)  = 4.6843E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2092.654149991682
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2042.015356534374
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1991.376563077067
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         192.564289578113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.452515648101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 215

 Acceptance ratio <level 1>        (%)  =  71.7759
 Acceptance ratio <levels 1-2>     (%)  =  34.5857
 Diffusion constant           (Bohr^2)  = 4.4307E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2110.818596019194
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2106.383637611197
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2101.948679203201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.090502397755
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.625023636070
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 216

 Acceptance ratio <level 1>        (%)  =  71.8252
 Acceptance ratio <levels 1-2>     (%)  =  34.4940
 Diffusion constant           (Bohr^2)  = 4.3852E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2088.077577223039
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2107.090187154516
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2126.102797085994
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         192.127320968051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.630893357066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 217

 Acceptance ratio <level 1>        (%)  =  71.8694
 Acceptance ratio <levels 1-2>     (%)  =  34.6675
 Diffusion constant           (Bohr^2)  = 4.4940E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2082.009982179446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2107.153330876050
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2132.296679572653
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.610533156091
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.797247868538
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 218

 Acceptance ratio <level 1>        (%)  =  72.0071
 Acceptance ratio <levels 1-2>     (%)  =  34.6796
 Diffusion constant           (Bohr^2)  = 3.9295E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2081.032423075189
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2108.991841991473
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2136.951260907757
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         192.375436177638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.754836320384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 219

 Acceptance ratio <level 1>        (%)  =  71.8462
 Acceptance ratio <levels 1-2>     (%)  =  34.4806
 Diffusion constant           (Bohr^2)  = 4.5731E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2091.655788269235
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2044.059504232913
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1996.463220196591
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.800211063833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.899740344957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 220

 Acceptance ratio <level 1>        (%)  =  71.9968
 Acceptance ratio <levels 1-2>     (%)  =  34.5559
 Diffusion constant           (Bohr^2)  = 4.4458E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2079.562536480643
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2026.561767772287
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1973.560999063931
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.154591073910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.902113721473
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 221

 Acceptance ratio <level 1>        (%)  =  71.8011
 Acceptance ratio <levels 1-2>     (%)  =  34.6075
 Diffusion constant           (Bohr^2)  = 4.6567E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2106.935289131210
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2096.140022228180
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2085.344755325149
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.072467971494
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.833574821839
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 222

 Acceptance ratio <level 1>        (%)  =  71.7387
 Acceptance ratio <levels 1-2>     (%)  =  34.3108
 Diffusion constant           (Bohr^2)  = 4.6399E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2118.657425352564
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2076.944986656564
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2035.232547960565
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.328371534889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.852960001250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 223

 Acceptance ratio <level 1>        (%)  =  71.9568
 Acceptance ratio <levels 1-2>     (%)  =  34.4513
 Diffusion constant           (Bohr^2)  = 4.4562E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2123.733272084616
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2174.968920423419
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2226.204568762222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.026664813355
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.048230834037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 224

 Acceptance ratio <level 1>        (%)  =  71.6044
 Acceptance ratio <levels 1-2>     (%)  =  34.2085
 Diffusion constant           (Bohr^2)  = 4.5265E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2101.553215785850
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2144.788912442305
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2188.024609098759
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         193.596687707403
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.797204439043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 225

 Acceptance ratio <level 1>        (%)  =  71.7815
 Acceptance ratio <levels 1-2>     (%)  =  34.3634
 Diffusion constant           (Bohr^2)  = 4.4156E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2103.996813655700
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2096.318819121886
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2088.640824588071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.736480041227
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.056136718827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 226

 Acceptance ratio <level 1>        (%)  =  71.7708
 Acceptance ratio <levels 1-2>     (%)  =  34.3973
 Diffusion constant           (Bohr^2)  = 4.5021E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2116.559679416442
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2069.951004769290
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2023.342330122137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.921227264601
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.078413290797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 227

 Acceptance ratio <level 1>        (%)  =  71.8378
 Acceptance ratio <levels 1-2>     (%)  =  34.3443
 Diffusion constant           (Bohr^2)  = 4.3257E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2086.715739267017
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2171.925082228316
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2257.134425189614
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.751561856376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.019581679255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 228

 Acceptance ratio <level 1>        (%)  =  71.5634
 Acceptance ratio <levels 1-2>     (%)  =  34.1276
 Diffusion constant           (Bohr^2)  = 4.3506E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2097.978642082254
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2087.767448559911
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2077.556255037568
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.997826592903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.296053960053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 229

 Acceptance ratio <level 1>        (%)  =  71.5476
 Acceptance ratio <levels 1-2>     (%)  =  34.3564
 Diffusion constant           (Bohr^2)  = 4.5497E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2114.831658673147
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2058.937511370198
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2003.043364067249
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         194.655756901556
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.214890632205
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 230

 Acceptance ratio <level 1>        (%)  =  71.8215
 Acceptance ratio <levels 1-2>     (%)  =  34.3448
 Diffusion constant           (Bohr^2)  = 4.3646E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2087.277508459777
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2457.018144338122
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2826.758780216466
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.321959412819
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.982447177459
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 231

 Acceptance ratio <level 1>        (%)  =  71.6560
 Acceptance ratio <levels 1-2>     (%)  =  34.2736
 Diffusion constant           (Bohr^2)  = 4.5371E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2129.704404293656
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2049.848195587495
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1969.991986881334
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.887626522184
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           2.998148570600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 232

 Acceptance ratio <level 1>        (%)  =  71.7606
 Acceptance ratio <levels 1-2>     (%)  =  34.4555
 Diffusion constant           (Bohr^2)  = 4.1100E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2151.378008796308
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2176.594343137941
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2201.810677479573
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         196.992166027261
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.061653639360
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 233

 Acceptance ratio <level 1>        (%)  =  71.5727
 Acceptance ratio <levels 1-2>     (%)  =  34.0086
 Diffusion constant           (Bohr^2)  = 4.3636E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2138.139203890318
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2129.306488789337
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2120.473773688354
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.548937506541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.056410885059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 234

 Acceptance ratio <level 1>        (%)  =  71.6109
 Acceptance ratio <levels 1-2>     (%)  =  34.2220
 Diffusion constant           (Bohr^2)  = 4.3613E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2133.097637527746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2929.851007067387
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3726.604376607027
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         196.403024971320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.191388388018
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 235

 Acceptance ratio <level 1>        (%)  =  71.7062
 Acceptance ratio <levels 1-2>     (%)  =  34.1815
 Diffusion constant           (Bohr^2)  = 4.2519E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2139.682805436567
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2072.475871202421
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2005.268936968275
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         195.841170835782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.373920944103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 236

 Acceptance ratio <level 1>        (%)  =  71.7174
 Acceptance ratio <levels 1-2>     (%)  =  34.1709
 Diffusion constant           (Bohr^2)  = 4.3759E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2124.341387666240
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2189.464576570371
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2254.587765474501
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.533023439915
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.395123903032
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 237

 Acceptance ratio <level 1>        (%)  =  71.5825
 Acceptance ratio <levels 1-2>     (%)  =  34.0695
 Diffusion constant           (Bohr^2)  = 4.1548E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2127.174308367512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2085.103776704013
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2043.033245040514
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.726947884085
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.356629229984
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 238

 Acceptance ratio <level 1>        (%)  =  71.6216
 Acceptance ratio <levels 1-2>     (%)  =  34.0453
 Diffusion constant           (Bohr^2)  = 4.5325E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2118.052379057030
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2173.284742360687
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2228.517105664344
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         198.472737391921
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.468616222998
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 239

 Acceptance ratio <level 1>        (%)  =  71.6792
 Acceptance ratio <levels 1-2>     (%)  =  34.1132
 Diffusion constant           (Bohr^2)  = 4.3432E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2150.728208922508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2132.769635046092
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2114.811061169677
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.707059918019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.559960642307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 240

 Acceptance ratio <level 1>        (%)  =  71.4662
 Acceptance ratio <levels 1-2>     (%)  =  34.0411
 Diffusion constant           (Bohr^2)  = 4.0279E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2151.663570093281
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2139.284919554905
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2126.906269016530
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         199.176303460540
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.532064915871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 241

 Acceptance ratio <level 1>        (%)  =  71.5374
 Acceptance ratio <levels 1-2>     (%)  =  34.0802
 Diffusion constant           (Bohr^2)  = 4.2815E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2159.354536374666
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2134.198249498486
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2109.041962622307
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         198.327070701982
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.485123932445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 242

 Acceptance ratio <level 1>        (%)  =  71.6946
 Acceptance ratio <levels 1-2>     (%)  =  34.1104
 Diffusion constant           (Bohr^2)  = 4.1047E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2146.449072437768
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2241.902042893000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2337.355013348233
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.786943563164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.504891672076
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 243

 Acceptance ratio <level 1>        (%)  =  71.6476
 Acceptance ratio <levels 1-2>     (%)  =  34.0718
 Diffusion constant           (Bohr^2)  = 4.1149E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2144.083804868864
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2046.846519567184
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1949.609234265505
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         196.395669586609
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.512967449462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 244

 Acceptance ratio <level 1>        (%)  =  71.4383
 Acceptance ratio <levels 1-2>     (%)  =  34.1504
 Diffusion constant           (Bohr^2)  = 3.9527E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2136.362710875248
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2081.097585808397
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2025.832460741544
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         199.377130560896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.341702483820
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 245

 Acceptance ratio <level 1>        (%)  =  71.5704
 Acceptance ratio <levels 1-2>     (%)  =  33.9593
 Diffusion constant           (Bohr^2)  = 4.2392E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2176.562428442174
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2164.001107155236
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2151.439785868298
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         198.790002978909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.379635180094
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 246

 Acceptance ratio <level 1>        (%)  =  71.5834
 Acceptance ratio <levels 1-2>     (%)  =  34.0658
 Diffusion constant           (Bohr^2)  = 3.9462E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2170.939653315639
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2068.323519416496
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1965.707385517354
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         198.883015310266
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.432279183207
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 247

 Acceptance ratio <level 1>        (%)  =  71.6681
 Acceptance ratio <levels 1-2>     (%)  =  33.9379
 Diffusion constant           (Bohr^2)  = 4.3273E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2149.984622840002
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2145.369915232466
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2140.755207624929
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         197.947537891769
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.318098568695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 248

 Acceptance ratio <level 1>        (%)  =  71.3551
 Acceptance ratio <levels 1-2>     (%)  =  34.0127
 Diffusion constant           (Bohr^2)  = 4.1068E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2173.757918620807
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2204.351774624527
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2234.945630628246
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         198.289710784076
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.487059747352
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 249

 Acceptance ratio <level 1>        (%)  =  71.4732
 Acceptance ratio <levels 1-2>     (%)  =  33.7691
 Diffusion constant           (Bohr^2)  = 4.5647E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2172.731748325111
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2132.767475397785
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2092.803202470458
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         198.853698272172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.551669282646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 250

 Acceptance ratio <level 1>        (%)  =  71.4063
 Acceptance ratio <levels 1-2>     (%)  =  33.7319
 Diffusion constant           (Bohr^2)  = 4.1209E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2170.172962696951
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2113.937852326270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2057.702741955590
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         199.027411415378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.351702640019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 251

 Acceptance ratio <level 1>        (%)  =  71.3890
 Acceptance ratio <levels 1-2>     (%)  =  33.8756
 Diffusion constant           (Bohr^2)  = 4.0630E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2174.660688295988
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2068.658325608570
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        1962.655962921152
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         199.148749288557
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.550409181867
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 252

 Acceptance ratio <level 1>        (%)  =  71.5109
 Acceptance ratio <levels 1-2>     (%)  =  33.7932
 Diffusion constant           (Bohr^2)  = 4.0439E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2186.729818368587
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2201.514565413238
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2216.299312457890
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         199.891605042271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.703527440642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 253

 Acceptance ratio <level 1>        (%)  =  71.6699
 Acceptance ratio <levels 1-2>     (%)  =  33.6988
 Diffusion constant           (Bohr^2)  = 4.0841E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2200.088569232274
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2199.554819107801
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2199.021068983328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.542829791822
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.689745089632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 254

 Acceptance ratio <level 1>        (%)  =  71.5774
 Acceptance ratio <levels 1-2>     (%)  =  33.9551
 Diffusion constant           (Bohr^2)  = 4.2298E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2172.787474876458
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2227.954535037686
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2283.121595198914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.166527464146
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.681890412594
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 255

 Acceptance ratio <level 1>        (%)  =  71.4909
 Acceptance ratio <levels 1-2>     (%)  =  33.8872
 Diffusion constant           (Bohr^2)  = 4.3171E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2181.285438132349
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2163.209012857771
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2145.132587583193
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.881998897533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.905760206105
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 256

 Acceptance ratio <level 1>        (%)  =  71.5481
 Acceptance ratio <levels 1-2>     (%)  =  33.8091
 Diffusion constant           (Bohr^2)  = 4.3415E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2172.792375708137
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2180.453661006515
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2188.114946304892
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         199.934600807014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.791402902844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 257

 Acceptance ratio <level 1>        (%)  =  71.5072
 Acceptance ratio <levels 1-2>     (%)  =  33.7714
 Diffusion constant           (Bohr^2)  = 4.0258E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2187.591777307912
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2263.348673248584
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2339.105569189256
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.145936045354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.740892763937
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 258

 Acceptance ratio <level 1>        (%)  =  71.4825
 Acceptance ratio <levels 1-2>     (%)  =  34.0211
 Diffusion constant           (Bohr^2)  = 4.0097E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2185.400239198363
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2413.800420590975
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2642.200601983586
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.864122781186
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.849368075565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 259

 Acceptance ratio <level 1>        (%)  =  71.1523
 Acceptance ratio <levels 1-2>     (%)  =  33.5765
 Diffusion constant           (Bohr^2)  = 4.2504E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2185.281119564987
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2187.824857994038
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2190.368596423090
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.143630150247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.591225699077
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 260

 Acceptance ratio <level 1>        (%)  =  71.2923
 Acceptance ratio <levels 1-2>     (%)  =  33.7514
 Diffusion constant           (Bohr^2)  = 4.6036E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2207.909898559404
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2166.432349428816
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2124.954800298226
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.454001264983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.549304662511
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 261

 Acceptance ratio <level 1>        (%)  =  71.4528
 Acceptance ratio <levels 1-2>     (%)  =  33.6272
 Diffusion constant           (Bohr^2)  = 4.2673E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2187.064875643521
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2143.191000226529
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2099.317124809539
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.538489809977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.701430968770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 262

 Acceptance ratio <level 1>        (%)  =  71.4909
 Acceptance ratio <levels 1-2>     (%)  =  33.6877
 Diffusion constant           (Bohr^2)  = 4.1299E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2198.891835349129
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2265.813708722445
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.735582095760
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.261487266111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.550921675487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 263

 Acceptance ratio <level 1>        (%)  =  71.4146
 Acceptance ratio <levels 1-2>     (%)  =  33.6403
 Diffusion constant           (Bohr^2)  = 4.0531E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2199.918954570676
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2184.789892678574
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2169.660830786473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.135008674910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.662738269243
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 264

 Acceptance ratio <level 1>        (%)  =  71.3323
 Acceptance ratio <levels 1-2>     (%)  =  33.5933
 Diffusion constant           (Bohr^2)  = 4.4881E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2183.875155169325
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2277.947949058353
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2372.020742947380
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.304312889610
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.686416899502
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 265

 Acceptance ratio <level 1>        (%)  =  71.3365
 Acceptance ratio <levels 1-2>     (%)  =  33.6756
 Diffusion constant           (Bohr^2)  = 4.1647E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2171.580294814527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2195.249650269090
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2218.919005723651
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.491702786673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.596362552699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 266

 Acceptance ratio <level 1>        (%)  =  71.2802
 Acceptance ratio <levels 1-2>     (%)  =  33.6049
 Diffusion constant           (Bohr^2)  = 4.0005E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2197.265815605793
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2228.128959007088
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2258.992102408384
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.660484694329
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.711493324272
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 267

 Acceptance ratio <level 1>        (%)  =  71.4788
 Acceptance ratio <levels 1-2>     (%)  =  33.6677
 Diffusion constant           (Bohr^2)  = 4.2485E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2173.735817309980
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2291.706049815599
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2409.676282321217
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.910892899147
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.599859438032
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 268

 Acceptance ratio <level 1>        (%)  =  71.5848
 Acceptance ratio <levels 1-2>     (%)  =  33.7337
 Diffusion constant           (Bohr^2)  = 4.2087E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2175.471504543549
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2413.629342603871
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2651.787180664192
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.344702192719
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.648737135007
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 269

 Acceptance ratio <level 1>        (%)  =  71.5690
 Acceptance ratio <levels 1-2>     (%)  =  33.7170
 Diffusion constant           (Bohr^2)  = 4.4505E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2184.351523838446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2174.836608601657
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2165.321693364868
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.315495627658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.060783073813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 270

 Acceptance ratio <level 1>        (%)  =  71.2863
 Acceptance ratio <levels 1-2>     (%)  =  33.5031
 Diffusion constant           (Bohr^2)  = 4.6835E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2148.531817422172
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2340.157304946873
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2531.782792471575
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.150662384089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.015482118589
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 271

 Acceptance ratio <level 1>        (%)  =  71.5118
 Acceptance ratio <levels 1-2>     (%)  =  33.6909
 Diffusion constant           (Bohr^2)  = 4.2255E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2180.235843089220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2204.191736157439
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2228.147629225657
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.302074056600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.125256021306
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 272

 Acceptance ratio <level 1>        (%)  =  71.4011
 Acceptance ratio <levels 1-2>     (%)  =  33.7337
 Diffusion constant           (Bohr^2)  = 4.1499E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2200.132177557175
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2205.924815407549
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2211.717453257922
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.163955452618
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.031380759253
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 273

 Acceptance ratio <level 1>        (%)  =  71.3137
 Acceptance ratio <levels 1-2>     (%)  =  33.5593
 Diffusion constant           (Bohr^2)  = 4.4538E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2203.084598733015
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2145.253948304281
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2087.423297875547
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.169413184300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.080403020501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 274

 Acceptance ratio <level 1>        (%)  =  71.2170
 Acceptance ratio <levels 1-2>     (%)  =  33.4733
 Diffusion constant           (Bohr^2)  = 4.2547E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2188.566068831957
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2338.355267746599
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2488.144466661241
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.185627812283
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.840234459148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 275

 Acceptance ratio <level 1>        (%)  =  71.4179
 Acceptance ratio <levels 1-2>     (%)  =  33.6668
 Diffusion constant           (Bohr^2)  = 4.2764E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2195.858132387798
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2126.716623367928
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2057.575114348058
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.019043398181
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.848977726824
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 276

 Acceptance ratio <level 1>        (%)  =  71.2946
 Acceptance ratio <levels 1-2>     (%)  =  33.4617
 Diffusion constant           (Bohr^2)  = 4.5535E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2175.850784250011
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2136.019536889219
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2096.188289528426
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.733749092737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.891310560425
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 277

 Acceptance ratio <level 1>        (%)  =  71.3137
 Acceptance ratio <levels 1-2>     (%)  =  33.3310
 Diffusion constant           (Bohr^2)  = 3.8042E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2175.656098810603
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2256.482745125899
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2337.309391441195
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.226736965875
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.907451919593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 278

 Acceptance ratio <level 1>        (%)  =  71.1179
 Acceptance ratio <levels 1-2>     (%)  =  33.4714
 Diffusion constant           (Bohr^2)  = 4.1799E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2175.523396528092
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2138.475811490382
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2101.428226452672
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         200.466910697780
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.977827742415
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 279

 Acceptance ratio <level 1>        (%)  =  71.4188
 Acceptance ratio <levels 1-2>     (%)  =  33.5314
 Diffusion constant           (Bohr^2)  = 4.0557E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2189.416153454986
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2348.117112041007
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2506.818070627028
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         201.997485973565
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           3.983793677776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 280

 Acceptance ratio <level 1>        (%)  =  71.2686
 Acceptance ratio <levels 1-2>     (%)  =  33.4742
 Diffusion constant           (Bohr^2)  = 4.6163E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2159.288082118475
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2199.008469008658
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2238.728855898839
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.345079605067
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.113968331001
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 281

 Acceptance ratio <level 1>        (%)  =  71.1742
 Acceptance ratio <levels 1-2>     (%)  =  33.3087
 Diffusion constant           (Bohr^2)  = 4.3394E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2179.426713652193
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2235.971914280673
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2292.517114909151
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.535712318703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.315750886036
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 282

 Acceptance ratio <level 1>        (%)  =  71.2932
 Acceptance ratio <levels 1-2>     (%)  =  33.4570
 Diffusion constant           (Bohr^2)  = 4.1778E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2205.800445717134
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2184.911123406994
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2164.021801096854
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.010075580190
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.312076406407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 283

 Acceptance ratio <level 1>        (%)  =  71.2863
 Acceptance ratio <levels 1-2>     (%)  =  33.4077
 Diffusion constant           (Bohr^2)  = 4.2388E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2187.330560250023
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2332.474152075152
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2477.617743900280
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.068539105677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.226752934181
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 284

 Acceptance ratio <level 1>        (%)  =  71.1649
 Acceptance ratio <levels 1-2>     (%)  =  33.3608
 Diffusion constant           (Bohr^2)  = 4.5141E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2206.707909094495
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2151.473111562977
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2096.238314031458
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.928227699289
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.229199951344
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2900


 =========================================================================
 In block : 285

 Acceptance ratio <level 1>        (%)  =  71.2839
 Acceptance ratio <levels 1-2>     (%)  =  33.3310
 Diffusion constant           (Bohr^2)  = 4.0019E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2192.362572628726
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2176.545546552436
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2160.728520476145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.618088344783
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.181841325317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 286

 Acceptance ratio <level 1>        (%)  =  71.2923
 Acceptance ratio <levels 1-2>     (%)  =  33.2580
 Diffusion constant           (Bohr^2)  = 4.5453E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2157.047333435533
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2232.721075322762
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2308.394817209990
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.573591893013
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.274569467014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 287

 Acceptance ratio <level 1>        (%)  =  71.2086
 Acceptance ratio <levels 1-2>     (%)  =  33.3477
 Diffusion constant           (Bohr^2)  = 4.2750E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2189.839963107623
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2181.449857905995
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2173.059752704367
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.873648189553
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.388277695983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 288

 Acceptance ratio <level 1>        (%)  =  71.3053
 Acceptance ratio <levels 1-2>     (%)  =  33.4017
 Diffusion constant           (Bohr^2)  = 4.3075E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2199.358125257744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2191.105407540270
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2182.852689822796
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.689067963732
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.266039603778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 289

 Acceptance ratio <level 1>        (%)  =  71.0631
 Acceptance ratio <levels 1-2>     (%)  =  33.2729
 Diffusion constant           (Bohr^2)  = 4.2932E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2184.170087005334
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2269.349448864805
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2354.528810724276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.073977486178
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.297990571495
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 290

 Acceptance ratio <level 1>        (%)  =  71.2784
 Acceptance ratio <levels 1-2>     (%)  =  33.2580
 Diffusion constant           (Bohr^2)  = 4.3216E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2189.811966147967
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2317.057265771804
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2444.302565395641
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         204.565208378138
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.155337726677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 291

 Acceptance ratio <level 1>        (%)  =  71.4560
 Acceptance ratio <levels 1-2>     (%)  =  33.5049
 Diffusion constant           (Bohr^2)  = 4.1778E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2211.936202138684
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2134.890133961875
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2057.844065785067
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.653866844623
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.289399274586
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 292

 Acceptance ratio <level 1>        (%)  =  71.2932
 Acceptance ratio <levels 1-2>     (%)  =  33.5166
 Diffusion constant           (Bohr^2)  = 4.1472E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2208.435657085981
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2188.581645925540
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2168.727634765100
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         204.385949561187
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.278173132682
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 293

 Acceptance ratio <level 1>        (%)  =  71.2151
 Acceptance ratio <levels 1-2>     (%)  =  33.1496
 Diffusion constant           (Bohr^2)  = 4.1954E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2234.709314200594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2153.885710209578
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2073.062106218561
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         202.612373312460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.414918581471
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 294

 Acceptance ratio <level 1>        (%)  =  71.2174
 Acceptance ratio <levels 1-2>     (%)  =  33.2241
 Diffusion constant           (Bohr^2)  = 4.7541E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2232.269753752284
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2143.852814953771
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2055.435876155259
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         203.692203210641
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.262030290042
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 295

 Acceptance ratio <level 1>        (%)  =  71.1421
 Acceptance ratio <levels 1-2>     (%)  =  33.2947
 Diffusion constant           (Bohr^2)  = 3.9753E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2202.248930626288
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2156.546949937785
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2110.844969249283
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         204.780602918800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.400768014378
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 296

 Acceptance ratio <level 1>        (%)  =  71.2063
 Acceptance ratio <levels 1-2>     (%)  =  33.3240
 Diffusion constant           (Bohr^2)  = 4.4918E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2225.498552468126
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2213.251527169486
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2201.004501870846
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         204.157419148418
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.502599426106
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 297

 Acceptance ratio <level 1>        (%)  =  71.1035
 Acceptance ratio <levels 1-2>     (%)  =  33.2287
 Diffusion constant           (Bohr^2)  = 4.2328E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2235.222496383035
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2381.279817675381
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2527.337138967729
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.227920315726
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.551698116574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 298

 Acceptance ratio <level 1>        (%)  =  71.2509
 Acceptance ratio <levels 1-2>     (%)  =  33.2306
 Diffusion constant           (Bohr^2)  = 4.2118E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2220.689946186019
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2297.678308736506
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2374.666671286993
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.444813947760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.511805494912
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 299

 Acceptance ratio <level 1>        (%)  =  71.1291
 Acceptance ratio <levels 1-2>     (%)  =  33.0473
 Diffusion constant           (Bohr^2)  = 4.0194E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2237.815526588668
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2188.346604238706
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2138.877681888745
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.629848216853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.575652062408
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 300

 Acceptance ratio <level 1>        (%)  =  71.1440
 Acceptance ratio <levels 1-2>     (%)  =  33.3580
 Diffusion constant           (Bohr^2)  = 4.4021E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2243.890680698589
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2257.126333045865
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2270.361985393142
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.235991263753
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.583455380951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 301

 Acceptance ratio <level 1>        (%)  =  71.2607
 Acceptance ratio <levels 1-2>     (%)  =  33.2315
 Diffusion constant           (Bohr^2)  = 4.0409E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2223.021189020933
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2186.666394174170
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2150.311599327408
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.248048632004
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.553615519430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 302

 Acceptance ratio <level 1>        (%)  =  71.0765
 Acceptance ratio <levels 1-2>     (%)  =  33.0246
 Diffusion constant           (Bohr^2)  = 4.2288E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2231.631133565225
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2226.376017233340
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2221.120900901456
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.463704131396
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.472567534438
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 303

 Acceptance ratio <level 1>        (%)  =  71.0951
 Acceptance ratio <levels 1-2>     (%)  =  33.0455
 Diffusion constant           (Bohr^2)  = 4.2612E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2175.264901561178
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2788.800766096706
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3402.336630632235
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.672195310663
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.672156807288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 304

 Acceptance ratio <level 1>        (%)  =  71.0254
 Acceptance ratio <levels 1-2>     (%)  =  33.0836
 Diffusion constant           (Bohr^2)  = 4.4145E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2237.698994347327
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2211.955394101292
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2186.211793855257
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.731718617298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.786333663775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 305

 Acceptance ratio <level 1>        (%)  =  71.1984
 Acceptance ratio <levels 1-2>     (%)  =  33.2636
 Diffusion constant           (Bohr^2)  = 4.1351E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2237.522040610851
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2262.232085238346
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2286.942129865841
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         207.338084385217
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.522401439497
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 306

 Acceptance ratio <level 1>        (%)  =  71.0175
 Acceptance ratio <levels 1-2>     (%)  =  33.1162
 Diffusion constant           (Bohr^2)  = 4.0412E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2257.811584812790
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2274.438014309344
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2291.064443805898
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         207.836451997949
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.344369286915
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 307

 Acceptance ratio <level 1>        (%)  =  71.0384
 Acceptance ratio <levels 1-2>     (%)  =  33.1752
 Diffusion constant           (Bohr^2)  = 3.9546E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2240.964499130343
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2249.876906622626
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2258.789314114909
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.698863668534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.636259831658
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 308

 Acceptance ratio <level 1>        (%)  =  71.1951
 Acceptance ratio <levels 1-2>     (%)  =  33.2543
 Diffusion constant           (Bohr^2)  = 4.3251E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2219.726002104722
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2224.769879963510
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2229.813757822299
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.355989772819
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.836192999420
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 309

 Acceptance ratio <level 1>        (%)  =  70.8887
 Acceptance ratio <levels 1-2>     (%)  =  32.9446
 Diffusion constant           (Bohr^2)  = 4.2953E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2218.179228481183
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2126.353127718972
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2034.527026956761
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.779122057858
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.771427349646
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 310

 Acceptance ratio <level 1>        (%)  =  70.9826
 Acceptance ratio <levels 1-2>     (%)  =  33.1961
 Diffusion constant           (Bohr^2)  = 4.3700E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2230.685258664961
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2183.914784106239
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2137.144309547517
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.073124655904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.708386329546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 311

 Acceptance ratio <level 1>        (%)  =  71.2300
 Acceptance ratio <levels 1-2>     (%)  =  32.9883
 Diffusion constant           (Bohr^2)  = 4.3619E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2215.607987198808
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2170.747951689466
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2125.887916180126
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         205.760861932821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.723702495672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 312

 Acceptance ratio <level 1>        (%)  =  70.9961
 Acceptance ratio <levels 1-2>     (%)  =  32.9060
 Diffusion constant           (Bohr^2)  = 4.0137E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2231.320454211247
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2289.183431197253
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2347.046408183258
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         207.087052394141
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.691541937814
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 313

 Acceptance ratio <level 1>        (%)  =  71.0449
 Acceptance ratio <levels 1-2>     (%)  =  33.1352
 Diffusion constant           (Bohr^2)  = 3.7154E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2221.282612846953
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2324.148107257879
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2427.013601668804
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.096081380667
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.710472607140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 314

 Acceptance ratio <level 1>        (%)  =  71.0575
 Acceptance ratio <levels 1-2>     (%)  =  33.0543
 Diffusion constant           (Bohr^2)  = 4.1978E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2224.130023289538
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2197.471553276140
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2170.813083262742
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.814741358384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.879797469750
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 315

 Acceptance ratio <level 1>        (%)  =  71.1300
 Acceptance ratio <levels 1-2>     (%)  =  33.1859
 Diffusion constant           (Bohr^2)  = 3.9826E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2229.996129890099
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2201.051414493975
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2172.106699097852
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.516981766625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.778872028756
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 316

 Acceptance ratio <level 1>        (%)  =  70.9635
 Acceptance ratio <levels 1-2>     (%)  =  32.9794
 Diffusion constant           (Bohr^2)  = 4.0038E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2243.410679358263
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2210.846892392876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2178.283105427489
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         207.396136780008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.996664176333
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 317

 Acceptance ratio <level 1>        (%)  =  71.1291
 Acceptance ratio <levels 1-2>     (%)  =  33.0166
 Diffusion constant           (Bohr^2)  = 4.2894E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2266.174758960115
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2260.369665551839
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2254.564572143562
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.634154978747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.074082608174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 318

 Acceptance ratio <level 1>        (%)  =  71.0119
 Acceptance ratio <levels 1-2>     (%)  =  33.0459
 Diffusion constant           (Bohr^2)  = 4.5447E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2244.143467466293
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2314.063951947842
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2383.984436429391
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         207.905391432397
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.024740443931
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 319

 Acceptance ratio <level 1>        (%)  =  70.9710
 Acceptance ratio <levels 1-2>     (%)  =  32.9083
 Diffusion constant           (Bohr^2)  = 4.4363E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2238.376583271365
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2135.625534246957
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2032.874485222550
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.220040146541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.048301990247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 320

 Acceptance ratio <level 1>        (%)  =  71.0496
 Acceptance ratio <levels 1-2>     (%)  =  32.8888
 Diffusion constant           (Bohr^2)  = 4.2694E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2239.219270638942
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2267.903476523926
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2296.587682408909
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         207.697946078603
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.014117675717
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 321

 Acceptance ratio <level 1>        (%)  =  70.9515
 Acceptance ratio <levels 1-2>     (%)  =  32.7316
 Diffusion constant           (Bohr^2)  = 4.2003E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2222.939793494031
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2201.565714062666
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2180.191634631301
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         206.918541622656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.910539309802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 322

 Acceptance ratio <level 1>        (%)  =  71.0296
 Acceptance ratio <levels 1-2>     (%)  =  33.1431
 Diffusion constant           (Bohr^2)  = 4.0550E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2222.890665593530
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2214.192929887156
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2205.495194180781
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.881412525764
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.029331916691
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 323

 Acceptance ratio <level 1>        (%)  =  70.9231
 Acceptance ratio <levels 1-2>     (%)  =  32.9683
 Diffusion constant           (Bohr^2)  = 3.9380E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2217.851040500774
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2300.370397740793
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2382.889754980812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.446188728522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.896762414446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 324

 Acceptance ratio <level 1>        (%)  =  71.0296
 Acceptance ratio <levels 1-2>     (%)  =  32.8176
 Diffusion constant           (Bohr^2)  = 4.0849E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2234.227297229940
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2198.430688723698
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2162.634080217456
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.685946031632
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.970792247943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 325

 Acceptance ratio <level 1>        (%)  =  71.1542
 Acceptance ratio <levels 1-2>     (%)  =  32.9934
 Diffusion constant           (Bohr^2)  = 4.0501E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2269.160153105071
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2276.269822711339
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2283.379492317606
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.660551241777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.926759214862
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 326

 Acceptance ratio <level 1>        (%)  =  71.0282
 Acceptance ratio <levels 1-2>     (%)  =  32.9278
 Diffusion constant           (Bohr^2)  = 3.9955E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2245.541032749091
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2623.712281057860
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3001.883529366628
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.351556584506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.002705969993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 327

 Acceptance ratio <level 1>        (%)  =  70.7454
 Acceptance ratio <levels 1-2>     (%)  =  32.7869
 Diffusion constant           (Bohr^2)  = 4.0167E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2231.634127768974
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2276.076054044170
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2320.517980319364
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.393573996261
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           4.910341486535
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 328

 Acceptance ratio <level 1>        (%)  =  70.9115
 Acceptance ratio <levels 1-2>     (%)  =  32.9794
 Diffusion constant           (Bohr^2)  = 4.3580E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2246.747329080621
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2263.594127675653
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2280.440926270685
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.405888791064
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.105895346839
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 329

 Acceptance ratio <level 1>        (%)  =  71.0231
 Acceptance ratio <levels 1-2>     (%)  =  32.9701
 Diffusion constant           (Bohr^2)  = 4.3661E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2214.909447164051
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2283.940269794767
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2352.971092425482
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.619129056900
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.109363413094
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 330

 Acceptance ratio <level 1>        (%)  =  70.9398
 Acceptance ratio <levels 1-2>     (%)  =  32.8376
 Diffusion constant           (Bohr^2)  = 4.5063E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2254.402736949365
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2222.601738614714
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2190.800740280063
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         210.264447982685
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.166661756396
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 331

 Acceptance ratio <level 1>        (%)  =  70.8901
 Acceptance ratio <levels 1-2>     (%)  =  32.8292
 Diffusion constant           (Bohr^2)  = 4.5166E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2257.582938939043
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2245.425946207939
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2233.268953476836
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         210.051043693321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.220955612745
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 332

 Acceptance ratio <level 1>        (%)  =  70.8705
 Acceptance ratio <levels 1-2>     (%)  =  32.8078
 Diffusion constant           (Bohr^2)  = 4.1970E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2257.302878298295
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3225.974423445963
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4194.645968593632
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         208.988122018513
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.155014083567
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 333

 Acceptance ratio <level 1>        (%)  =  70.7757
 Acceptance ratio <levels 1-2>     (%)  =  32.8004
 Diffusion constant           (Bohr^2)  = 4.2667E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2256.189147544916
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2313.468651638669
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2370.748155732422
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.859959030040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.156726466760
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 334

 Acceptance ratio <level 1>        (%)  =  71.0505
 Acceptance ratio <levels 1-2>     (%)  =  32.6711
 Diffusion constant           (Bohr^2)  = 4.2250E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2266.856020494459
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2240.837269568565
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2214.818518642672
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.814107960443
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.200756392986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 335

 Acceptance ratio <level 1>        (%)  =  70.8324
 Acceptance ratio <levels 1-2>     (%)  =  32.7813
 Diffusion constant           (Bohr^2)  = 4.2474E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2307.061387692086
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2221.542710423500
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2136.024033154913
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.388362191810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.139955965675
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 336

 Acceptance ratio <level 1>        (%)  =  70.7817
 Acceptance ratio <levels 1-2>     (%)  =  32.8223
 Diffusion constant           (Bohr^2)  = 4.5510E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2311.167665647636
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2360.085757462727
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2409.003849277817
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.608024318144
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.264063235843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 337

 Acceptance ratio <level 1>        (%)  =  70.9263
 Acceptance ratio <levels 1-2>     (%)  =  32.7423
 Diffusion constant           (Bohr^2)  = 4.6006E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2266.581268458844
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2283.213238840659
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2299.845209222473
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.285801196827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.118574643899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 338

 Acceptance ratio <level 1>        (%)  =  71.0440
 Acceptance ratio <levels 1-2>     (%)  =  32.7469
 Diffusion constant           (Bohr^2)  = 4.4314E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2251.179493241105
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2157.414531996709
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2063.649570752314
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.826434076941
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.271325244426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 339

 Acceptance ratio <level 1>        (%)  =  71.1221
 Acceptance ratio <levels 1-2>     (%)  =  32.8804
 Diffusion constant           (Bohr^2)  = 3.9559E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2255.279189886322
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2231.784239161566
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2208.289288436810
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         209.803434934793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.450863957742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 340

 Acceptance ratio <level 1>        (%)  =  70.8138
 Acceptance ratio <levels 1-2>     (%)  =  32.6404
 Diffusion constant           (Bohr^2)  = 4.3969E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2247.144875039158
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2221.100091339699
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2195.055307640241
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.137825542974
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.448868069619
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 341

 Acceptance ratio <level 1>        (%)  =  70.8412
 Acceptance ratio <levels 1-2>     (%)  =  32.4963
 Diffusion constant           (Bohr^2)  = 4.2301E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2291.734955141834
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2224.020515736561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2156.306076331288
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.083264126602
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.363203055271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 342

 Acceptance ratio <level 1>        (%)  =  70.9831
 Acceptance ratio <levels 1-2>     (%)  =  32.6948
 Diffusion constant           (Bohr^2)  = 3.8653E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2279.435095123141
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2233.267941037464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2187.100786951788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.204820785412
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.254356370043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 343

 Acceptance ratio <level 1>        (%)  =  70.6766
 Acceptance ratio <levels 1-2>     (%)  =  32.5409
 Diffusion constant           (Bohr^2)  = 4.1450E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2279.516446074613
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2249.885398006405
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2220.254349938196
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.087919467164
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.187300056112
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 344

 Acceptance ratio <level 1>        (%)  =  70.8185
 Acceptance ratio <levels 1-2>     (%)  =  32.4847
 Diffusion constant           (Bohr^2)  = 4.1942E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2293.619911887146
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2222.252618360850
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2150.885324834554
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.204990274113
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.347694557890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 345

 Acceptance ratio <level 1>        (%)  =  70.9984
 Acceptance ratio <levels 1-2>     (%)  =  32.7446
 Diffusion constant           (Bohr^2)  = 3.9916E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2284.784437615710
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2292.234584669103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2299.684731722497
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         211.549197894361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.353711312749
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 346

 Acceptance ratio <level 1>        (%)  =  70.9449
 Acceptance ratio <levels 1-2>     (%)  =  32.6990
 Diffusion constant           (Bohr^2)  = 3.9039E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2238.712355879821
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2193.567561296086
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2148.422766712351
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.212557034017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.567877178640
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 347

 Acceptance ratio <level 1>        (%)  =  70.9617
 Acceptance ratio <levels 1-2>     (%)  =  32.6070
 Diffusion constant           (Bohr^2)  = 3.8008E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2268.749114242075
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2557.486691181664
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2846.224268121255
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.519727505648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.559747582994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 348

 Acceptance ratio <level 1>        (%)  =  70.7752
 Acceptance ratio <levels 1-2>     (%)  =  32.5205
 Diffusion constant           (Bohr^2)  = 4.2730E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2275.298027566919
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2304.202119671399
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2333.106211775877
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.537857965424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.511392210046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 349

 Acceptance ratio <level 1>        (%)  =  70.7557
 Acceptance ratio <levels 1-2>     (%)  =  32.5614
 Diffusion constant           (Bohr^2)  = 4.2371E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2290.836831458267
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2391.643467075604
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2492.450102692941
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.353415140308
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.439167362081
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 350

 Acceptance ratio <level 1>        (%)  =  70.6738
 Acceptance ratio <levels 1-2>     (%)  =  32.5428
 Diffusion constant           (Bohr^2)  = 4.1108E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2284.569642191241
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2386.631434361297
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2488.693226531353
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.541968135843
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.368963401200
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 351

 Acceptance ratio <level 1>        (%)  =  70.8659
 Acceptance ratio <levels 1-2>     (%)  =  32.4721
 Diffusion constant           (Bohr^2)  = 4.3271E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2285.573125121700
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2277.793018494231
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2270.012911866762
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.566652096084
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.485592322516
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 352

 Acceptance ratio <level 1>        (%)  =  70.7520
 Acceptance ratio <levels 1-2>     (%)  =  32.5065
 Diffusion constant           (Bohr^2)  = 4.0103E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2262.596089358364
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2181.938175906699
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2101.280262455034
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.139610648999
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.545951157970
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 353

 Acceptance ratio <level 1>        (%)  =  70.7706
 Acceptance ratio <levels 1-2>     (%)  =  32.4056
 Diffusion constant           (Bohr^2)  = 4.0070E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2272.407605862444
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2210.200079186474
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2147.992552510504
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.286128530140
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.462284898996
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 354

 Acceptance ratio <level 1>        (%)  =  70.6706
 Acceptance ratio <levels 1-2>     (%)  =  32.4047
 Diffusion constant           (Bohr^2)  = 3.9896E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2297.045189122738
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2348.856331255464
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2400.667473388190
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.936482643723
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.374900134361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 355

 Acceptance ratio <level 1>        (%)  =  70.8482
 Acceptance ratio <levels 1-2>     (%)  =  32.5963
 Diffusion constant           (Bohr^2)  = 4.1120E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2309.004630081092
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2300.970902260839
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2292.937174440585
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.949875441055
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.486427999844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 356

 Acceptance ratio <level 1>        (%)  =  70.6966
 Acceptance ratio <levels 1-2>     (%)  =  32.5047
 Diffusion constant           (Bohr^2)  = 4.1862E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2283.980658758052
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2232.443932697471
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2180.907206636891
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         212.479311923162
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.310462834730
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 357

 Acceptance ratio <level 1>        (%)  =  70.7361
 Acceptance ratio <levels 1-2>     (%)  =  32.4795
 Diffusion constant           (Bohr^2)  = 4.2385E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2296.741668350821
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2288.276258478922
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2279.810848607021
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.641416406638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.536930094280
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 358

 Acceptance ratio <level 1>        (%)  =  70.6552
 Acceptance ratio <levels 1-2>     (%)  =  32.4447
 Diffusion constant           (Bohr^2)  = 4.2559E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2313.744807798297
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2337.237809160978
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2360.730810523660
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.339491561954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.503718127597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 359

 Acceptance ratio <level 1>        (%)  =  70.7492
 Acceptance ratio <levels 1-2>     (%)  =  32.5088
 Diffusion constant           (Bohr^2)  = 4.3207E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2274.728771286230
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2304.852078062876
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2334.975384839522
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.055531622790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.728683988020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 360

 Acceptance ratio <level 1>        (%)  =  70.8361
 Acceptance ratio <levels 1-2>     (%)  =  32.4916
 Diffusion constant           (Bohr^2)  = 4.5650E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2300.799972435774
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2293.485293691590
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2286.170614947405
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.629354632051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.675153611708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 361

 Acceptance ratio <level 1>        (%)  =  70.6696
 Acceptance ratio <levels 1-2>     (%)  =  32.4228
 Diffusion constant           (Bohr^2)  = 4.0400E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2294.363924931978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2256.959322471000
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2219.554720010024
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.368202144745
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.507583650519
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 362

 Acceptance ratio <level 1>        (%)  =  70.7947
 Acceptance ratio <levels 1-2>     (%)  =  32.5432
 Diffusion constant           (Bohr^2)  = 3.8851E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2337.586217651232
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2258.305439102303
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2179.024660553374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.769300196660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.581482467074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 363

 Acceptance ratio <level 1>        (%)  =  70.6729
 Acceptance ratio <levels 1-2>     (%)  =  32.4247
 Diffusion constant           (Bohr^2)  = 4.1456E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2338.488614909887
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2388.162265147068
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2437.835915384249
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.399230460450
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.482906744889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 364

 Acceptance ratio <level 1>        (%)  =  70.5887
 Acceptance ratio <levels 1-2>     (%)  =  32.4516
 Diffusion constant           (Bohr^2)  = 4.2370E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2329.178957918744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2312.890262681125
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2296.601567443505
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.711811695339
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.586206697074
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 365

 Acceptance ratio <level 1>        (%)  =  70.7199
 Acceptance ratio <levels 1-2>     (%)  =  32.5312
 Diffusion constant           (Bohr^2)  = 4.5415E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2318.580934581174
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2261.872031597282
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2205.163128613391
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.772910452023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.604981553205
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 366

 Acceptance ratio <level 1>        (%)  =  70.5222
 Acceptance ratio <levels 1-2>     (%)  =  32.3600
 Diffusion constant           (Bohr^2)  = 4.1891E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2307.463741893216
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2308.518045949478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2309.572350005740
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.879510599659
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.481672141400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 367

 Acceptance ratio <level 1>        (%)  =  70.6306
 Acceptance ratio <levels 1-2>     (%)  =  32.1405
 Diffusion constant           (Bohr^2)  = 4.6004E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2296.993415376033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2298.280607885053
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2299.567800394072
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.595200449046
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.443609883415
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 368

 Acceptance ratio <level 1>        (%)  =  70.7027
 Acceptance ratio <levels 1-2>     (%)  =  32.3210
 Diffusion constant           (Bohr^2)  = 4.2215E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2288.791104796467
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2328.714331879174
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2368.637558961881
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.034740397307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.342963429296
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 369

 Acceptance ratio <level 1>        (%)  =  70.7989
 Acceptance ratio <levels 1-2>     (%)  =  32.4893
 Diffusion constant           (Bohr^2)  = 4.1077E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2312.674529266322
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2252.370086254002
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2192.065643241684
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.528844015905
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.444455194688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 370

 Acceptance ratio <level 1>        (%)  =  70.6631
 Acceptance ratio <levels 1-2>     (%)  =  32.3205
 Diffusion constant           (Bohr^2)  = 4.3758E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2302.338242164012
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2375.005476840139
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2447.672711516265
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         213.738016608851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.568222381017
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 371

 Acceptance ratio <level 1>        (%)  =  70.5678
 Acceptance ratio <levels 1-2>     (%)  =  32.3438
 Diffusion constant           (Bohr^2)  = 4.0114E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2293.203526593154
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2240.020912770698
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2186.838298948242
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.467284964927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.493448320235
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 372

 Acceptance ratio <level 1>        (%)  =  70.5511
 Acceptance ratio <levels 1-2>     (%)  =  32.2754
 Diffusion constant           (Bohr^2)  = 4.4058E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2330.761308920812
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2235.320379507832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2139.879450094852
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.422508993825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.648317236834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 373

 Acceptance ratio <level 1>        (%)  =  70.5738
 Acceptance ratio <levels 1-2>     (%)  =  32.3019
 Diffusion constant           (Bohr^2)  = 4.6413E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2319.360975584814
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2287.302905629580
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2255.244835674347
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.629278251083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.796874543631
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 374

 Acceptance ratio <level 1>        (%)  =  70.7059
 Acceptance ratio <levels 1-2>     (%)  =  32.3763
 Diffusion constant           (Bohr^2)  = 4.4555E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2323.320782467948
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2452.866339726736
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2582.411896985523
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.220860116581
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.943974365932
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 375

 Acceptance ratio <level 1>        (%)  =  70.7045
 Acceptance ratio <levels 1-2>     (%)  =  32.1638
 Diffusion constant           (Bohr^2)  = 3.6729E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2314.361469903788
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2261.470034886285
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2208.578599868782
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.029784053314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.957489140821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 376

 Acceptance ratio <level 1>        (%)  =  70.6343
 Acceptance ratio <levels 1-2>     (%)  =  32.4005
 Diffusion constant           (Bohr^2)  = 4.2088E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2317.073395189884
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2262.687282265802
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2208.301169341721
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.009795113189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.955808167026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 377

 Acceptance ratio <level 1>        (%)  =  70.6292
 Acceptance ratio <levels 1-2>     (%)  =  32.3186
 Diffusion constant           (Bohr^2)  = 3.9579E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2345.703655803180
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2467.204791784477
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2588.705927765774
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.920637027343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.116426944044
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 378

 Acceptance ratio <level 1>        (%)  =  70.4613
 Acceptance ratio <levels 1-2>     (%)  =  32.1689
 Diffusion constant           (Bohr^2)  = 4.2080E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2315.486427367666
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2214.598509582437
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2113.710591797209
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.409132015282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.042960634331
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 379

 Acceptance ratio <level 1>        (%)  =  70.6399
 Acceptance ratio <levels 1-2>     (%)  =  32.1615
 Diffusion constant           (Bohr^2)  = 4.6209E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2323.785132031450
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2228.634498366671
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2133.483864701891
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.247006587405
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.891727672014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 380

 Acceptance ratio <level 1>        (%)  =  70.4920
 Acceptance ratio <levels 1-2>     (%)  =  32.4028
 Diffusion constant           (Bohr^2)  = 3.9290E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2317.038107104004
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2456.619583819122
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2596.201060534241
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.534508896172
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.944267260229
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 381

 Acceptance ratio <level 1>        (%)  =  70.6190
 Acceptance ratio <levels 1-2>     (%)  =  32.3558
 Diffusion constant           (Bohr^2)  = 4.4048E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2320.097191279038
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2232.310057749567
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2144.522924220095
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.108299750732
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.840736757066
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 382

 Acceptance ratio <level 1>        (%)  =  70.7654
 Acceptance ratio <levels 1-2>     (%)  =  32.2828
 Diffusion constant           (Bohr^2)  = 4.3119E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2290.001666303438
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2263.119794238701
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2236.237922173964
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.618620126400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.748016605967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 383

 Acceptance ratio <level 1>        (%)  =  70.6255
 Acceptance ratio <levels 1-2>     (%)  =  32.2852
 Diffusion constant           (Bohr^2)  = 3.9100E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2296.793477630060
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2297.644488200740
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2298.495498771420
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         214.165637048567
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.843949603676
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 384

 Acceptance ratio <level 1>        (%)  =  70.5790
 Acceptance ratio <levels 1-2>     (%)  =  32.2098
 Diffusion constant           (Bohr^2)  = 4.3907E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2315.566437250526
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2268.642176653032
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2221.717916055538
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.885580865336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.961585828057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 385

 Acceptance ratio <level 1>        (%)  =  70.6366
 Acceptance ratio <levels 1-2>     (%)  =  32.2926
 Diffusion constant           (Bohr^2)  = 4.1605E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2323.450757713710
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2256.562898393475
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2189.675039073240
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.183528675571
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.906947147906
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 386

 Acceptance ratio <level 1>        (%)  =  70.8561
 Acceptance ratio <levels 1-2>     (%)  =  32.2847
 Diffusion constant           (Bohr^2)  = 4.3034E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2324.249709864817
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2243.388439124785
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2162.527168384751
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         215.650470418381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.888423361010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 387

 Acceptance ratio <level 1>        (%)  =  70.6789
 Acceptance ratio <levels 1-2>     (%)  =  32.2084
 Diffusion constant           (Bohr^2)  = 3.9268E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2313.755120659935
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3108.802904753734
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3903.850688847534
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.606608443152
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.839640628262
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 388

 Acceptance ratio <level 1>        (%)  =  70.6403
 Acceptance ratio <levels 1-2>     (%)  =  32.2135
 Diffusion constant           (Bohr^2)  = 4.4126E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2330.699171226084
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2396.986635738929
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2463.274100251773
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.805230924533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.980962170133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 389

 Acceptance ratio <level 1>        (%)  =  70.6380
 Acceptance ratio <levels 1-2>     (%)  =  32.2703
 Diffusion constant           (Bohr^2)  = 3.9068E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2295.884719175925
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2505.317840342565
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2714.750961509203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.408502831261
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           5.966567075835
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 390

 Acceptance ratio <level 1>        (%)  =  70.4334
 Acceptance ratio <levels 1-2>     (%)  =  32.0703
 Diffusion constant           (Bohr^2)  = 4.2859E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2321.970346014104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2268.752349374190
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2215.534352734276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.967741106604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.125004992863
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 391

 Acceptance ratio <level 1>        (%)  =  70.5366
 Acceptance ratio <levels 1-2>     (%)  =  32.1582
 Diffusion constant           (Bohr^2)  = 4.3244E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2324.569464577064
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2271.371998524071
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2218.174532471079
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.147982138129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.072208284256
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 392

 Acceptance ratio <level 1>        (%)  =  70.7478
 Acceptance ratio <levels 1-2>     (%)  =  32.2921
 Diffusion constant           (Bohr^2)  = 4.2987E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2319.043519291972
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2407.559502613230
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2496.075485934487
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.151284498482
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.118992148226
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 393

 Acceptance ratio <level 1>        (%)  =  70.7506
 Acceptance ratio <levels 1-2>     (%)  =  32.0736
 Diffusion constant           (Bohr^2)  = 4.2381E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2338.576827599892
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2424.125833866301
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2509.674840132710
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.236591792638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.136697580976
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 394

 Acceptance ratio <level 1>        (%)  =  70.8138
 Acceptance ratio <levels 1-2>     (%)  =  32.1429
 Diffusion constant           (Bohr^2)  = 4.1284E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2295.103542237612
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2310.456904187418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2325.810266137224
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.926577636508
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.244523271020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 395

 Acceptance ratio <level 1>        (%)  =  70.6436
 Acceptance ratio <levels 1-2>     (%)  =  32.0378
 Diffusion constant           (Bohr^2)  = 4.5290E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2306.912285892738
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2319.928633107853
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.944980322969
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.913032046026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.162090652068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2899


 =========================================================================
 In block : 396

 Acceptance ratio <level 1>        (%)  =  70.4506
 Acceptance ratio <levels 1-2>     (%)  =  31.9741
 Diffusion constant           (Bohr^2)  = 3.9190E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2322.054101280348
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2311.343252534096
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2300.632403787845
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.135306985248
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.165760448372
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 397

 Acceptance ratio <level 1>        (%)  =  70.4525
 Acceptance ratio <levels 1-2>     (%)  =  31.9048
 Diffusion constant           (Bohr^2)  = 4.1582E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2354.606904797461
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2231.753482745842
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2108.900060694223
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.014600742498
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.232505362102
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 398

 Acceptance ratio <level 1>        (%)  =  70.5008
 Acceptance ratio <levels 1-2>     (%)  =  32.0085
 Diffusion constant           (Bohr^2)  = 4.0136E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2327.193292500922
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2401.862361799325
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2476.531431097727
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         216.750318295323
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.313274765703
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 399

 Acceptance ratio <level 1>        (%)  =  70.6376
 Acceptance ratio <levels 1-2>     (%)  =  32.1545
 Diffusion constant           (Bohr^2)  = 4.0625E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2336.695028466777
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2435.422016177925
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2534.149003889073
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.736947129629
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.344042350400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 400

 Acceptance ratio <level 1>        (%)  =  70.5692
 Acceptance ratio <levels 1-2>     (%)  =  32.1522
 Diffusion constant           (Bohr^2)  = 4.2747E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    53459546.169002190232
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2330.497847659789
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2495.807962300901
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2661.118076942014
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    53457259.215391114354
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.245498020094
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.443962283629
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    53457034.525930821896
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 401

 Acceptance ratio <level 1>        (%)  =  70.6399
 Acceptance ratio <levels 1-2>     (%)  =  32.2252
 Diffusion constant           (Bohr^2)  = 4.5230E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2341.311156685918
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2323.190602416995
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2305.070048148071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.493857286422
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.461944141048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 402

 Acceptance ratio <level 1>        (%)  =  70.6906
 Acceptance ratio <levels 1-2>     (%)  =  32.0085
 Diffusion constant           (Bohr^2)  = 4.3431E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2357.264545565033
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2668.674525775593
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2980.084505986155
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.130141394942
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.199664182269
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 403

 Acceptance ratio <level 1>        (%)  =  70.4869
 Acceptance ratio <levels 1-2>     (%)  =  32.1033
 Diffusion constant           (Bohr^2)  = 4.3165E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2328.962697718578
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2265.314622635188
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2201.666547551799
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.828588842608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.275217332325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 404

 Acceptance ratio <level 1>        (%)  =  70.6413
 Acceptance ratio <levels 1-2>     (%)  =  32.1647
 Diffusion constant           (Bohr^2)  = 4.1626E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2332.249194807438
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2179.096276265198
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2025.943357722958
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.462395500579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.298740197889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 405

 Acceptance ratio <level 1>        (%)  =  70.5278
 Acceptance ratio <levels 1-2>     (%)  =  32.0387
 Diffusion constant           (Bohr^2)  = 4.3954E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2350.583441247004
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2297.062408727561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2243.541376208117
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.700763987568
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.409475988789
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 406

 Acceptance ratio <level 1>        (%)  =  70.5366
 Acceptance ratio <levels 1-2>     (%)  =  32.0131
 Diffusion constant           (Bohr^2)  = 4.2472E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2373.700024710028
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2288.518005763456
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2203.335986816884
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.477567000878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.457833034788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 407

 Acceptance ratio <level 1>        (%)  =  70.5971
 Acceptance ratio <levels 1-2>     (%)  =  31.9448
 Diffusion constant           (Bohr^2)  = 4.3021E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2367.550472038983
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2281.098825389591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2194.647178740198
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.559352032983
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.434641202069
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 408

 Acceptance ratio <level 1>        (%)  =  70.5278
 Acceptance ratio <levels 1-2>     (%)  =  32.0401
 Diffusion constant           (Bohr^2)  = 4.4150E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2295.817820200527
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2237.775440173433
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2179.733060146340
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.002934291745
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.595847536311
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 409

 Acceptance ratio <level 1>        (%)  =  70.4488
 Acceptance ratio <levels 1-2>     (%)  =  31.8480
 Diffusion constant           (Bohr^2)  = 4.4150E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2338.874114003085
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2368.061338507330
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2397.248563011576
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         217.388372695111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.470504978422
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 410

 Acceptance ratio <level 1>        (%)  =  70.3581
 Acceptance ratio <levels 1-2>     (%)  =  31.8225
 Diffusion constant           (Bohr^2)  = 4.0108E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2309.802434074697
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2311.382658833216
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2312.962883591734
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.674223843398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.606405349868
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 411

 Acceptance ratio <level 1>        (%)  =  70.5566
 Acceptance ratio <levels 1-2>     (%)  =  32.0671
 Diffusion constant           (Bohr^2)  = 4.3332E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2345.620834858865
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2334.713668380294
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2323.806501901723
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.242577610446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.456813262343
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 412

 Acceptance ratio <level 1>        (%)  =  70.5246
 Acceptance ratio <levels 1-2>     (%)  =  31.8908
 Diffusion constant           (Bohr^2)  = 4.1395E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2325.149262441487
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2388.183882208836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2451.218501976184
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.218777639851
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.486219827688
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 413

 Acceptance ratio <level 1>        (%)  =  70.4143
 Acceptance ratio <levels 1-2>     (%)  =  31.9117
 Diffusion constant           (Bohr^2)  = 4.2007E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2340.329029374746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2505.000546875788
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2669.672064376830
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.358739642284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.514891440318
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 414

 Acceptance ratio <level 1>        (%)  =  70.6176
 Acceptance ratio <levels 1-2>     (%)  =  31.8229
 Diffusion constant           (Bohr^2)  = 4.2179E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2351.974586580446
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2297.445984211886
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2242.917381843326
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.151081880840
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.401900448678
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 415

 Acceptance ratio <level 1>        (%)  =  70.2855
 Acceptance ratio <levels 1-2>     (%)  =  31.9717
 Diffusion constant           (Bohr^2)  = 4.3556E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2346.009273709829
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2371.415117220890
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2396.820960731952
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.838680530585
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.417914113946
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 416

 Acceptance ratio <level 1>        (%)  =  70.5250
 Acceptance ratio <levels 1-2>     (%)  =  31.7899
 Diffusion constant           (Bohr^2)  = 4.1164E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2338.328358256585
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2314.034291250763
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2289.740224244942
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         218.222411222513
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.439857988216
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 417

 Acceptance ratio <level 1>        (%)  =  70.4692
 Acceptance ratio <levels 1-2>     (%)  =  31.7927
 Diffusion constant           (Bohr^2)  = 4.3971E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2363.082947959017
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2430.214202432775
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2497.345456906533
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.496034633487
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.511448840816
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 418

 Acceptance ratio <level 1>        (%)  =  70.4860
 Acceptance ratio <levels 1-2>     (%)  =  32.1322
 Diffusion constant           (Bohr^2)  = 4.1628E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2336.539572169658
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2283.934792238172
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2231.330012306685
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.215379300997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.528833440051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 419

 Acceptance ratio <level 1>        (%)  =  70.3111
 Acceptance ratio <levels 1-2>     (%)  =  31.7964
 Diffusion constant           (Bohr^2)  = 4.1004E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2320.732382267544
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2251.859543284922
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2182.986704302298
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.421293071255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.510555678811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 420

 Acceptance ratio <level 1>        (%)  =  70.5906
 Acceptance ratio <levels 1-2>     (%)  =  31.9968
 Diffusion constant           (Bohr^2)  = 4.4968E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2320.686174670009
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2404.615849960047
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2488.545525250086
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.938016980045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.569060651852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 421

 Acceptance ratio <level 1>        (%)  =  70.4901
 Acceptance ratio <levels 1-2>     (%)  =  31.6727
 Diffusion constant           (Bohr^2)  = 4.3187E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2351.274420408859
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2459.665707303579
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2568.056994198297
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.889717969523
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.621078592395
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 422

 Acceptance ratio <level 1>        (%)  =  70.3855
 Acceptance ratio <levels 1-2>     (%)  =  31.8066
 Diffusion constant           (Bohr^2)  = 3.9782E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2352.346799554653
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2293.256367828878
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2234.165936103102
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.054541048511
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.644814395032
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 423

 Acceptance ratio <level 1>        (%)  =  70.5236
 Acceptance ratio <levels 1-2>     (%)  =  31.8927
 Diffusion constant           (Bohr^2)  = 3.9419E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2364.876816764670
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2309.169857235453
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2253.462897706237
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.279142782701
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.608716405101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 424

 Acceptance ratio <level 1>        (%)  =  70.3148
 Acceptance ratio <levels 1-2>     (%)  =  31.8559
 Diffusion constant           (Bohr^2)  = 4.2151E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2386.157291522541
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2289.314513261992
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2192.471735001443
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.477144375239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.642646613891
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 425

 Acceptance ratio <level 1>        (%)  =  70.4785
 Acceptance ratio <levels 1-2>     (%)  =  31.8150
 Diffusion constant           (Bohr^2)  = 4.4460E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2343.118709884534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2366.863811430507
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2390.608912976479
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.346451422738
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.616457260384
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 426

 Acceptance ratio <level 1>        (%)  =  70.5199
 Acceptance ratio <levels 1-2>     (%)  =  31.9945
 Diffusion constant           (Bohr^2)  = 4.3134E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2350.934798935588
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.950959438400
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2404.967119941214
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.484827583687
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.633596562600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 427

 Acceptance ratio <level 1>        (%)  =  70.3548
 Acceptance ratio <levels 1-2>     (%)  =  31.6281
 Diffusion constant           (Bohr^2)  = 4.5350E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2381.099689112583
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2402.235194844455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2423.370700576327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.871487711699
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.576402970956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 428

 Acceptance ratio <level 1>        (%)  =  70.4436
 Acceptance ratio <levels 1-2>     (%)  =  31.8592
 Diffusion constant           (Bohr^2)  = 4.3658E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2369.021475116824
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2350.268621981515
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2331.515768846205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.872822138321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.584684555174
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 429

 Acceptance ratio <level 1>        (%)  =  70.3353
 Acceptance ratio <levels 1-2>     (%)  =  31.7825
 Diffusion constant           (Bohr^2)  = 4.3710E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2366.757155633492
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2337.051509469312
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2307.345863305133
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.711152253499
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.537325977037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 430

 Acceptance ratio <level 1>        (%)  =  70.3557
 Acceptance ratio <levels 1-2>     (%)  =  31.7866
 Diffusion constant           (Bohr^2)  = 4.1347E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2346.523846375486
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2273.160856888916
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2199.797867402346
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.842854988625
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.609304042823
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 431

 Acceptance ratio <level 1>        (%)  =  70.4153
 Acceptance ratio <levels 1-2>     (%)  =  31.8708
 Diffusion constant           (Bohr^2)  = 4.5559E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2352.397823671460
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2287.505669161169
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2222.613514650878
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.118665005380
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.624364338555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 432

 Acceptance ratio <level 1>        (%)  =  70.4427
 Acceptance ratio <levels 1-2>     (%)  =  31.8634
 Diffusion constant           (Bohr^2)  = 3.8673E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2372.097419542455
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2271.199147509148
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2170.300875475843
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.526552328441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.601754652607
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 433

 Acceptance ratio <level 1>        (%)  =  70.2153
 Acceptance ratio <levels 1-2>     (%)  =  31.8666
 Diffusion constant           (Bohr^2)  = 4.3281E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2349.651244317586
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2216.633220475745
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2083.615196633904
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.302404501582
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.690471382182
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 434

 Acceptance ratio <level 1>        (%)  =  70.4139
 Acceptance ratio <levels 1-2>     (%)  =  31.7862
 Diffusion constant           (Bohr^2)  = 4.5264E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2370.195925451205
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3030.429173146009
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3690.662420840813
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.564941693239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.670641573716
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 435

 Acceptance ratio <level 1>        (%)  =  70.5873
 Acceptance ratio <levels 1-2>     (%)  =  31.7564
 Diffusion constant           (Bohr^2)  = 4.3499E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2347.064096795716
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2296.898621999328
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2246.733147202940
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.997338030100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.694692086353
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 436

 Acceptance ratio <level 1>        (%)  =  70.2014
 Acceptance ratio <levels 1-2>     (%)  =  31.7401
 Diffusion constant           (Bohr^2)  = 4.3511E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2332.153005718852
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2347.159928493624
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2362.166851268397
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.462364429043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.704586428682
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 437

 Acceptance ratio <level 1>        (%)  =  70.3176
 Acceptance ratio <levels 1-2>     (%)  =  31.7973
 Diffusion constant           (Bohr^2)  = 4.1290E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2340.456099978333
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2300.976611515880
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2261.497123053426
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.793723446492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.627904231931
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 438

 Acceptance ratio <level 1>        (%)  =  70.3255
 Acceptance ratio <levels 1-2>     (%)  =  31.7532
 Diffusion constant           (Bohr^2)  = 4.0429E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2332.729996940996
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2311.417513938241
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2290.105030935486
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         219.778255656541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.668423220394
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 439

 Acceptance ratio <level 1>        (%)  =  70.2758
 Acceptance ratio <levels 1-2>     (%)  =  31.5007
 Diffusion constant           (Bohr^2)  = 3.9039E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2360.539943029236
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2324.979600552920
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2289.419258076603
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.013591576589
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.786521779039
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 440

 Acceptance ratio <level 1>        (%)  =  70.3585
 Acceptance ratio <levels 1-2>     (%)  =  31.5969
 Diffusion constant           (Bohr^2)  = 4.1032E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2383.128797438396
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2421.494660705899
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2459.860523973402
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.827650654065
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.916048785461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 441

 Acceptance ratio <level 1>        (%)  =  70.3409
 Acceptance ratio <levels 1-2>     (%)  =  31.7285
 Diffusion constant           (Bohr^2)  = 4.2622E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2348.250440705942
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2443.841467914624
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2539.432495123307
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.131292894759
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.802613493896
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 442

 Acceptance ratio <level 1>        (%)  =  70.2102
 Acceptance ratio <levels 1-2>     (%)  =  31.6285
 Diffusion constant           (Bohr^2)  = 4.1927E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2380.250977222523
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2333.264145716253
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2286.277314209984
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.044758230351
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.718691768338
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 443

 Acceptance ratio <level 1>        (%)  =  70.1790
 Acceptance ratio <levels 1-2>     (%)  =  31.5039
 Diffusion constant           (Bohr^2)  = 4.4987E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2372.992283148062
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2283.523759548607
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2194.055235949153
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.296562879831
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.727400435527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 444

 Acceptance ratio <level 1>        (%)  =  70.3409
 Acceptance ratio <levels 1-2>     (%)  =  31.5685
 Diffusion constant           (Bohr^2)  = 4.1724E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2346.791025615647
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2425.422108620044
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2504.053191624440
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.936927448865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.689826355642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 445

 Acceptance ratio <level 1>        (%)  =  70.3153
 Acceptance ratio <levels 1-2>     (%)  =  31.8369
 Diffusion constant           (Bohr^2)  = 4.4500E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2360.944995179925
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2364.522081200455
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2368.099167220985
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.575430476381
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.697317432229
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 446

 Acceptance ratio <level 1>        (%)  =  70.3274
 Acceptance ratio <levels 1-2>     (%)  =  31.7374
 Diffusion constant           (Bohr^2)  = 4.0903E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2384.455194146895
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2447.952809818259
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2511.450425489625
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.716764337076
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.734872501424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 447

 Acceptance ratio <level 1>        (%)  =  70.1944
 Acceptance ratio <levels 1-2>     (%)  =  31.5281
 Diffusion constant           (Bohr^2)  = 4.3946E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2368.569369161416
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2323.909871737824
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2279.250374314233
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.497393500398
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.698205958439
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 448

 Acceptance ratio <level 1>        (%)  =  70.2214
 Acceptance ratio <levels 1-2>     (%)  =  31.4114
 Diffusion constant           (Bohr^2)  = 4.2697E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2398.456850644161
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2353.849685453029
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2309.242520261897
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.763099710166
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.704112521906
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 449

 Acceptance ratio <level 1>        (%)  =  70.4046
 Acceptance ratio <levels 1-2>     (%)  =  31.6811
 Diffusion constant           (Bohr^2)  = 4.5392E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2412.216654378935
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2535.847105685036
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2659.477556991134
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.332667680363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.799262391653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 450

 Acceptance ratio <level 1>        (%)  =  70.3939
 Acceptance ratio <levels 1-2>     (%)  =  31.6309
 Diffusion constant           (Bohr^2)  = 4.3051E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2746.851526809578
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2394.607000924959
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2356.068440935370
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2317.529880945781
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         395.788762478489
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.507871499769
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.804484053605
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         166.476406925115
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2900


 =========================================================================
 In block : 451

 Acceptance ratio <level 1>        (%)  =  70.1451
 Acceptance ratio <levels 1-2>     (%)  =  31.6290
 Diffusion constant           (Bohr^2)  = 4.5543E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2392.047405601291
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2350.912624425749
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2309.777843250207
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.100579388547
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.656099748110
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 452

 Acceptance ratio <level 1>        (%)  =  70.3292
 Acceptance ratio <levels 1-2>     (%)  =  31.6574
 Diffusion constant           (Bohr^2)  = 4.1578E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2374.049211132940
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2327.657654388607
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2281.266097644273
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.130331909496
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.665169960854
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 453

 Acceptance ratio <level 1>        (%)  =  70.4125
 Acceptance ratio <levels 1-2>     (%)  =  31.8225
 Diffusion constant           (Bohr^2)  = 4.3073E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2379.187708579871
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2290.085973718777
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2200.984238857682
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.614071248935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.811848965628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 454

 Acceptance ratio <level 1>        (%)  =  70.4083
 Acceptance ratio <levels 1-2>     (%)  =  31.7476
 Diffusion constant           (Bohr^2)  = 4.2573E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2393.819796665291
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2416.551402034204
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2439.283007403116
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.825158192952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.756580128299
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 455

 Acceptance ratio <level 1>        (%)  =  70.2939
 Acceptance ratio <levels 1-2>     (%)  =  31.5355
 Diffusion constant           (Bohr^2)  = 4.3101E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2378.475089396295
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2791.837120202380
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3205.199151008466
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.538434839777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.678583281437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 456

 Acceptance ratio <level 1>        (%)  =  70.3302
 Acceptance ratio <levels 1-2>     (%)  =  31.7699
 Diffusion constant           (Bohr^2)  = 4.1418E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2395.837635777635
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2344.891135963637
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2293.944636149639
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.700797386411
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.724523781219
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 457

 Acceptance ratio <level 1>        (%)  =  70.2427
 Acceptance ratio <levels 1-2>     (%)  =  31.4104
 Diffusion constant           (Bohr^2)  = 4.3404E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2404.802763773220
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2336.091544127722
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2267.380324482225
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.508539939415
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.757301486656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 458

 Acceptance ratio <level 1>        (%)  =  70.2376
 Acceptance ratio <levels 1-2>     (%)  =  31.5583
 Diffusion constant           (Bohr^2)  = 4.4235E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2388.097994769777
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2367.571557264648
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2347.045119759519
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.134978365781
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.931383560269
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 459

 Acceptance ratio <level 1>        (%)  =  70.2121
 Acceptance ratio <levels 1-2>     (%)  =  31.6908
 Diffusion constant           (Bohr^2)  = 4.3256E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2379.406690718315
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2284.097889263317
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2188.789087808318
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         220.929120728765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.868479091874
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 460

 Acceptance ratio <level 1>        (%)  =  70.3934
 Acceptance ratio <levels 1-2>     (%)  =  31.7225
 Diffusion constant           (Bohr^2)  = 4.2857E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2359.052848109944
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2231.071945891953
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2103.091043673962
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         221.819758218998
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.874064166176
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 461

 Acceptance ratio <level 1>        (%)  =  70.2269
 Acceptance ratio <levels 1-2>     (%)  =  31.5132
 Diffusion constant           (Bohr^2)  = 3.9927E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2353.052049601229
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2324.163166756829
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2295.274283912428
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.064520875079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.840569807390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 462

 Acceptance ratio <level 1>        (%)  =  70.0614
 Acceptance ratio <levels 1-2>     (%)  =  31.3560
 Diffusion constant           (Bohr^2)  = 3.9097E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2381.154877667273
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2258.751068730629
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2136.347259793986
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.389534093935
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.852752708816
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 463

 Acceptance ratio <level 1>        (%)  =  70.0823
 Acceptance ratio <levels 1-2>     (%)  =  31.4365
 Diffusion constant           (Bohr^2)  = 4.2492E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2386.280144809500
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2328.324516924807
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2270.368889040113
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.809049630202
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.933138305833
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2900


 =========================================================================
 In block : 464

 Acceptance ratio <level 1>        (%)  =  70.2381
 Acceptance ratio <levels 1-2>     (%)  =  31.4741
 Diffusion constant           (Bohr^2)  = 4.1784E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2420.591450615731
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2361.644503848332
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2302.697557080933
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.802739082716
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.727656242100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 465

 Acceptance ratio <level 1>        (%)  =  70.0763
 Acceptance ratio <levels 1-2>     (%)  =  31.5020
 Diffusion constant           (Bohr^2)  = 4.3764E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2401.959924484189
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2328.099352556832
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2254.238780629475
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.907265097587
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.710303739649
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 466

 Acceptance ratio <level 1>        (%)  =  70.1851
 Acceptance ratio <levels 1-2>     (%)  =  31.3611
 Diffusion constant           (Bohr^2)  = 4.4759E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2395.167503328882
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2381.086692914661
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2367.005882500440
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.995274951448
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.691697536744
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 467

 Acceptance ratio <level 1>        (%)  =  70.5153
 Acceptance ratio <levels 1-2>     (%)  =  31.4746
 Diffusion constant           (Bohr^2)  = 4.2355E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2410.475578659827
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2327.705939180420
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2244.936299701013
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.507982030242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.764532651261
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 468

 Acceptance ratio <level 1>        (%)  =  70.1530
 Acceptance ratio <levels 1-2>     (%)  =  31.2765
 Diffusion constant           (Bohr^2)  = 4.4722E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2422.822599957778
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2433.877376998741
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2444.932154039704
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.933671695885
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.822245876616
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 469

 Acceptance ratio <level 1>        (%)  =  70.3274
 Acceptance ratio <levels 1-2>     (%)  =  31.4300
 Diffusion constant           (Bohr^2)  = 4.1884E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2414.666963857915
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.049051076369
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2339.431138294824
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.383353297039
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.759648326785
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 470

 Acceptance ratio <level 1>        (%)  =  70.0563
 Acceptance ratio <levels 1-2>     (%)  =  31.3151
 Diffusion constant           (Bohr^2)  = 4.2251E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2380.108895290500
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2734.444275485857
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3088.779655681213
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.543250494045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.825770831058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 471

 Acceptance ratio <level 1>        (%)  =  70.2534
 Acceptance ratio <levels 1-2>     (%)  =  31.5792
 Diffusion constant           (Bohr^2)  = 4.1133E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2381.485792885747
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2330.588400086925
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2279.691007288102
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.261975773041
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.931863034737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 472

 Acceptance ratio <level 1>        (%)  =  70.1730
 Acceptance ratio <levels 1-2>     (%)  =  31.3258
 Diffusion constant           (Bohr^2)  = 3.8288E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2394.573149232657
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2275.022617587566
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2155.472085942476
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.332999377078
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.864837770611
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 473

 Acceptance ratio <level 1>        (%)  =  70.2772
 Acceptance ratio <levels 1-2>     (%)  =  31.4704
 Diffusion constant           (Bohr^2)  = 4.1056E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2401.756307542854
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2670.708169072554
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2939.660030602257
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.718376144356
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.866044454226
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 474

 Acceptance ratio <level 1>        (%)  =  70.2716
 Acceptance ratio <levels 1-2>     (%)  =  31.5588
 Diffusion constant           (Bohr^2)  = 4.5282E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2390.928213715524
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2363.383026256042
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2335.837838796559
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.825041567909
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.790893024929
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 475

 Acceptance ratio <level 1>        (%)  =  70.2888
 Acceptance ratio <levels 1-2>     (%)  =  31.6113
 Diffusion constant           (Bohr^2)  = 4.2765E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      281570.905137930065
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2406.859447584673
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2575.670971541861
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2744.482495499047
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      279207.589926939399
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         222.257604349111
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.792594939425
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      278978.539727650932
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 476

 Acceptance ratio <level 1>        (%)  =  70.0423
 Acceptance ratio <levels 1-2>     (%)  =  31.3151
 Diffusion constant           (Bohr^2)  = 4.1624E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2403.377198921173
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2407.711800006027
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2412.046401090881
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.260886604287
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.758041753121
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 477

 Acceptance ratio <level 1>        (%)  =  70.0446
 Acceptance ratio <levels 1-2>     (%)  =  31.4146
 Diffusion constant           (Bohr^2)  = 3.9251E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2410.693994982933
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2375.445894392874
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2340.197793802815
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.029647255423
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.747173517979
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 478

 Acceptance ratio <level 1>        (%)  =  70.3344
 Acceptance ratio <levels 1-2>     (%)  =  31.6067
 Diffusion constant           (Bohr^2)  = 4.0321E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2378.026975259673
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2346.944295271112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2315.861615282549
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.554873369681
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.799580785630
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 479

 Acceptance ratio <level 1>        (%)  =  70.2744
 Acceptance ratio <levels 1-2>     (%)  =  31.5983
 Diffusion constant           (Bohr^2)  = 4.2734E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2384.287585113048
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2319.107816221524
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2253.928047330000
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.072293895279
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.843578343089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 480

 Acceptance ratio <level 1>        (%)  =  70.1530
 Acceptance ratio <levels 1-2>     (%)  =  31.5244
 Diffusion constant           (Bohr^2)  = 4.2113E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2420.117395807339
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2338.649809709530
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2257.182223611722
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.054139337590
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.859995007119
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 481

 Acceptance ratio <level 1>        (%)  =  70.0930
 Acceptance ratio <levels 1-2>     (%)  =  31.4002
 Diffusion constant           (Bohr^2)  = 4.1135E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2414.042541774902
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2389.960800039239
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2365.879058303576
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.098049423337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.885765707068
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 482

 Acceptance ratio <level 1>        (%)  =  70.0953
 Acceptance ratio <levels 1-2>     (%)  =  31.5248
 Diffusion constant           (Bohr^2)  = 4.1555E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2382.580622163121
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2324.679060764568
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2266.777499366015
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.128953879635
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.882825269628
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 483

 Acceptance ratio <level 1>        (%)  =  70.1316
 Acceptance ratio <levels 1-2>     (%)  =  31.3309
 Diffusion constant           (Bohr^2)  = 4.2038E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2383.414243531414
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2350.347170068026
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2317.280096604637
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.780036877193
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.781553281225
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 484

 Acceptance ratio <level 1>        (%)  =  70.2609
 Acceptance ratio <levels 1-2>     (%)  =  31.2137
 Diffusion constant           (Bohr^2)  = 4.0989E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2402.427423631279
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2409.258550790897
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2416.089677950515
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.196403559693
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.849869559853
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 485

 Acceptance ratio <level 1>        (%)  =  70.2539
 Acceptance ratio <levels 1-2>     (%)  =  31.4955
 Diffusion constant           (Bohr^2)  = 4.3402E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2392.870550376399
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2460.773190016907
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2528.675829657415
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.809506704957
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.875958501079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 486

 Acceptance ratio <level 1>        (%)  =  70.3237
 Acceptance ratio <levels 1-2>     (%)  =  31.4039
 Diffusion constant           (Bohr^2)  = 4.2473E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2409.059558067593
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2421.770831462834
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2434.482104858077
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.665067466600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.019419715495
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 487

 Acceptance ratio <level 1>        (%)  =  70.2334
 Acceptance ratio <levels 1-2>     (%)  =  31.4421
 Diffusion constant           (Bohr^2)  = 4.1012E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2399.036947019407
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2305.763102760632
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2212.489258501857
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.800151887756
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.949298005351
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 488

 Acceptance ratio <level 1>        (%)  =  70.2888
 Acceptance ratio <levels 1-2>     (%)  =  31.3797
 Diffusion constant           (Bohr^2)  = 4.3638E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2406.421110715417
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2382.944905377756
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2359.468700040095
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.237692588210
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.948644345541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 489

 Acceptance ratio <level 1>        (%)  =  70.0465
 Acceptance ratio <levels 1-2>     (%)  =  31.4300
 Diffusion constant           (Bohr^2)  = 4.3803E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2419.763953936075
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2568.547971550202
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2717.331989164328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.425051811288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.901030184040
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 490

 Acceptance ratio <level 1>        (%)  =  70.1600
 Acceptance ratio <levels 1-2>     (%)  =  31.2207
 Diffusion constant           (Bohr^2)  = 4.4659E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2365.016326753329
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.745202875706
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2390.474078998082
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.771735789540
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.904869028369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 491

 Acceptance ratio <level 1>        (%)  =  70.2725
 Acceptance ratio <levels 1-2>     (%)  =  31.5086
 Diffusion constant           (Bohr^2)  = 4.0937E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2409.748606630880
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2330.456340340561
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2251.164074050241
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.400444366246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           6.987421825947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2900


 =========================================================================
 In block : 492

 Acceptance ratio <level 1>        (%)  =  70.1111
 Acceptance ratio <levels 1-2>     (%)  =  31.3402
 Diffusion constant           (Bohr^2)  = 4.4661E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2419.848893902642
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2455.760314717778
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2491.671735532915
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.166717669400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.062005092522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 493

 Acceptance ratio <level 1>        (%)  =  70.1567
 Acceptance ratio <levels 1-2>     (%)  =  31.3300
 Diffusion constant           (Bohr^2)  = 4.1416E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2426.804978155385
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2426.230643613645
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2425.656309071905
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.287168858831
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.030985769834
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 494

 Acceptance ratio <level 1>        (%)  =  69.9400
 Acceptance ratio <levels 1-2>     (%)  =  31.3597
 Diffusion constant           (Bohr^2)  = 4.1165E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2412.288000075588
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2355.697598119762
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2299.107196163936
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.635578737135
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.102598245608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 495

 Acceptance ratio <level 1>        (%)  =  70.0646
 Acceptance ratio <levels 1-2>     (%)  =  31.3165
 Diffusion constant           (Bohr^2)  = 4.0200E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2414.130893974350
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2373.398771552266
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.666649130182
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.267130096787
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.227429213822
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 496

 Acceptance ratio <level 1>        (%)  =  70.1395
 Acceptance ratio <levels 1-2>     (%)  =  31.2988
 Diffusion constant           (Bohr^2)  = 4.7165E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2427.378110803877
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2393.412385247264
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2359.446659690649
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.185267516352
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.230933326290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 497

 Acceptance ratio <level 1>        (%)  =  70.2604
 Acceptance ratio <levels 1-2>     (%)  =  31.3463
 Diffusion constant           (Bohr^2)  = 4.1174E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    35302967.590176209807
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2424.309816541440
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2305.393146356255
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2186.476476171071
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    35300586.824596241117
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.626948914145
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.174679010917
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    35300355.022968314588
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 498

 Acceptance ratio <level 1>        (%)  =  70.1972
 Acceptance ratio <levels 1-2>     (%)  =  31.4109
 Diffusion constant           (Bohr^2)  = 4.0480E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2423.363508559762
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2545.474329854484
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2667.585151149206
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.919483642826
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.167792603698
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 499

 Acceptance ratio <level 1>        (%)  =  70.1646
 Acceptance ratio <levels 1-2>     (%)  =  31.3532
 Diffusion constant           (Bohr^2)  = 4.1090E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2420.474247781995
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2312.883092993938
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2205.291938205881
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.388519437189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.059712301437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 500

 Acceptance ratio <level 1>        (%)  =  70.2432
 Acceptance ratio <levels 1-2>     (%)  =  31.4030
 Diffusion constant           (Bohr^2)  = 4.0534E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2371.725545788733
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2419.166251587770
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2466.606957386808
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.758978045918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.129185059952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 501

 Acceptance ratio <level 1>        (%)  =  70.1497
 Acceptance ratio <levels 1-2>     (%)  =  31.3946
 Diffusion constant           (Bohr^2)  = 3.8760E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    24536435.254768390208
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2401.531635389623
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2350.013873338198
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2298.496111286773
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    24534077.267369594425
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.814367148184
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.169141088366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    24533844.283861350268
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 502

 Acceptance ratio <level 1>        (%)  =  70.1395
 Acceptance ratio <levels 1-2>     (%)  =  31.3100
 Diffusion constant           (Bohr^2)  = 3.8884E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2407.220858785876
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2503.261500371879
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2599.302141957883
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.925227668589
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.022086408250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 503

 Acceptance ratio <level 1>        (%)  =  70.0572
 Acceptance ratio <levels 1-2>     (%)  =  31.4137
 Diffusion constant           (Bohr^2)  = 4.0647E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2404.432895768246
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2429.610549856868
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2454.788203945491
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.352197200312
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.096612602403
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 504

 Acceptance ratio <level 1>        (%)  =  70.0419
 Acceptance ratio <levels 1-2>     (%)  =  31.3151
 Diffusion constant           (Bohr^2)  = 3.9710E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2410.738566309652
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2362.095690501892
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2313.452814694132
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.244235159555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.077367519741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 505

 Acceptance ratio <level 1>        (%)  =  70.0405
 Acceptance ratio <levels 1-2>     (%)  =  31.4379
 Diffusion constant           (Bohr^2)  = 3.9613E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    10905552.880334602669
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2400.299832356153
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2414.626287957081
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2428.952743558010
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    10903196.124738836661
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.022942999555
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.081379762886
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    10902963.020416082814
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 506

 Acceptance ratio <level 1>        (%)  =  70.1283
 Acceptance ratio <levels 1-2>     (%)  =  31.2798
 Diffusion constant           (Bohr^2)  = 4.4258E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2441.074907796398
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2401.340534187993
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2361.606160579589
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.080712689805
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.046681288529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 507

 Acceptance ratio <level 1>        (%)  =  70.1935
 Acceptance ratio <levels 1-2>     (%)  =  31.2068
 Diffusion constant           (Bohr^2)  = 4.1184E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2429.386852826978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2480.203955742335
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2531.021058657692
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.609089743348
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.060885723441
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2900


 =========================================================================
 In block : 508

 Acceptance ratio <level 1>        (%)  =  70.0516
 Acceptance ratio <levels 1-2>     (%)  =  31.0542
 Diffusion constant           (Bohr^2)  = 4.2156E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2455.031456816158
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2353.901562789179
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2252.771668762199
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.564861556852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.021162341446
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 509

 Acceptance ratio <level 1>        (%)  =  69.7796
 Acceptance ratio <levels 1-2>     (%)  =  31.0231
 Diffusion constant           (Bohr^2)  = 4.1233E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.742242450686
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2432.560371957591
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2390.378501464495
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.925954464597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.132477384869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 510

 Acceptance ratio <level 1>        (%)  =  70.0786
 Acceptance ratio <levels 1-2>     (%)  =  31.3951
 Diffusion constant           (Bohr^2)  = 4.1906E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2422.832566474425
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2430.968867208948
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2439.105167943471
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.456041336177
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.167310381842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 511

 Acceptance ratio <level 1>        (%)  =  70.0725
 Acceptance ratio <levels 1-2>     (%)  =  31.4802
 Diffusion constant           (Bohr^2)  = 4.5732E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2401.082233226153
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2432.566709311312
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2464.051185396472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.907208311058
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.194369154234
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 512

 Acceptance ratio <level 1>        (%)  =  70.1353
 Acceptance ratio <levels 1-2>     (%)  =  31.3625
 Diffusion constant           (Bohr^2)  = 4.3703E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -602899.983629025170
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2425.518666347436
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2292.755509558769
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2159.992352770102
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -605281.958058778662
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.329783344619
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.088681424702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -605515.376523547922
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 513

 Acceptance ratio <level 1>        (%)  =  70.1102
 Acceptance ratio <levels 1-2>     (%)  =  31.2295
 Diffusion constant           (Bohr^2)  = 4.2427E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2446.217443034245
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2475.056043335674
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2503.894643637103
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.708229120695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.148258510429
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 514

 Acceptance ratio <level 1>        (%)  =  70.2279
 Acceptance ratio <levels 1-2>     (%)  =  31.3072
 Diffusion constant           (Bohr^2)  = 4.5712E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2652.463383522485
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2397.559019345853
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2318.386559975731
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2239.214100605609
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         298.448600770503
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.115769702620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.194107412271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          66.138723655611
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 515

 Acceptance ratio <level 1>        (%)  =  69.9386
 Acceptance ratio <levels 1-2>     (%)  =  31.2756
 Diffusion constant           (Bohr^2)  = 4.0800E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2616.563568584816
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2425.853906590529
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2336.265717504816
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2246.677528419102
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         234.253898588157
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.869600050797
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.164187045009
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.220111492351
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 516

 Acceptance ratio <level 1>        (%)  =  70.1428
 Acceptance ratio <levels 1-2>     (%)  =  31.1482
 Diffusion constant           (Bohr^2)  = 4.3011E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -478024.692300165072
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2429.336553612204
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2619.668754950234
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2810.000956288263
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -480410.484617183509
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.793553488837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.154087339996
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -480644.432258012297
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 517

 Acceptance ratio <level 1>        (%)  =  70.0167
 Acceptance ratio <levels 1-2>     (%)  =  31.1244
 Diffusion constant           (Bohr^2)  = 4.3202E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2558.414046577798
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2392.401473531594
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2299.498370402878
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2206.595267274162
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         209.556809640075
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.997836729986
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.205800197348
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         -22.646827287260
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 518

 Acceptance ratio <level 1>        (%)  =  70.2065
 Acceptance ratio <levels 1-2>     (%)  =  31.3509
 Diffusion constant           (Bohr^2)  = 4.0956E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2396.585898104590
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2766.568132746713
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3136.550367388836
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.493166159788
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.190364700522
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 519

 Acceptance ratio <level 1>        (%)  =  70.1395
 Acceptance ratio <levels 1-2>     (%)  =  31.3207
 Diffusion constant           (Bohr^2)  = 3.9139E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2394.651587707763
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2307.579032431451
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2220.506477155140
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.815563461563
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.149955368461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 520

 Acceptance ratio <level 1>        (%)  =  69.9340
 Acceptance ratio <levels 1-2>     (%)  =  31.1482
 Diffusion constant           (Bohr^2)  = 4.1526E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2382.071877070311
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2487.686324562185
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2593.300772054059
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         223.859128355546
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.189519720332
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 521

 Acceptance ratio <level 1>        (%)  =  70.1163
 Acceptance ratio <levels 1-2>     (%)  =  31.2667
 Diffusion constant           (Bohr^2)  = 4.1692E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2399.211616350905
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2424.644832869080
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2450.078049387255
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         224.205557724541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.139742432192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 522

 Acceptance ratio <level 1>        (%)  =  70.0553
 Acceptance ratio <levels 1-2>     (%)  =  31.1584
 Diffusion constant           (Bohr^2)  = 4.2653E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2408.346706687933
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2459.326140944956
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2510.305575201980
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.483693543705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.248735250864
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 523

 Acceptance ratio <level 1>        (%)  =  69.9688
 Acceptance ratio <levels 1-2>     (%)  =  31.2267
 Diffusion constant           (Bohr^2)  = 4.2501E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2402.487738179503
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2298.822255445410
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2195.156772711316
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.876552545657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.236497727989
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 524

 Acceptance ratio <level 1>        (%)  =  70.0711
 Acceptance ratio <levels 1-2>     (%)  =  31.2523
 Diffusion constant           (Bohr^2)  = 4.4373E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2390.766782287753
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2310.885305141726
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2231.003827995701
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.981781806652
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.265354512100
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 525

 Acceptance ratio <level 1>        (%)  =  69.9991
 Acceptance ratio <levels 1-2>     (%)  =  31.1505
 Diffusion constant           (Bohr^2)  = 4.4965E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2366.842630784512
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2395.718101972765
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2424.593573161019
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.071666175845
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.237902382562
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 526

 Acceptance ratio <level 1>        (%)  =  70.2014
 Acceptance ratio <levels 1-2>     (%)  =  31.3504
 Diffusion constant           (Bohr^2)  = 4.7235E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2414.101837187108
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2468.267966563717
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2522.434095940327
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.737479709865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.371833865293
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 527

 Acceptance ratio <level 1>        (%)  =  70.1507
 Acceptance ratio <levels 1-2>     (%)  =  31.2826
 Diffusion constant           (Bohr^2)  = 4.2087E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2409.039216779075
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2385.483874220099
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2361.928531661123
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.475622352741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.179404801584
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 528

 Acceptance ratio <level 1>        (%)  =  70.1935
 Acceptance ratio <levels 1-2>     (%)  =  31.2705
 Diffusion constant           (Bohr^2)  = 4.4937E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2384.805504509489
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2332.714411121171
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2280.623317732853
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.924937156925
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.298346735192
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 529

 Acceptance ratio <level 1>        (%)  =  70.1474
 Acceptance ratio <levels 1-2>     (%)  =  31.3272
 Diffusion constant           (Bohr^2)  = 4.3597E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2409.898438833686
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2349.234997648990
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2288.571556464293
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.641016641250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.259990943150
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 530

 Acceptance ratio <level 1>        (%)  =  70.1288
 Acceptance ratio <levels 1-2>     (%)  =  31.1561
 Diffusion constant           (Bohr^2)  = 4.2669E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2439.644774753550
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2306.823074444109
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2174.001374134668
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.202845252695
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.215253861394
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 531

 Acceptance ratio <level 1>        (%)  =  70.0777
 Acceptance ratio <levels 1-2>     (%)  =  31.1737
 Diffusion constant           (Bohr^2)  = 4.0832E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     1331953.479588174960
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2433.519821201578
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2376.539621115030
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2319.559421028481
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     1329563.504003566923
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.253705665502
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.293888021947
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     1329328.956409879029
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 532

 Acceptance ratio <level 1>        (%)  =  69.9065
 Acceptance ratio <levels 1-2>     (%)  =  30.9803
 Diffusion constant           (Bohr^2)  = 4.0886E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2435.671943333079
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2329.594006050223
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2223.516068767368
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.862685534880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.299939718922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 533

 Acceptance ratio <level 1>        (%)  =  70.1669
 Acceptance ratio <levels 1-2>     (%)  =  31.2672
 Diffusion constant           (Bohr^2)  = 4.2482E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2401.246168280858
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2418.516915051134
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2435.787661821410
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.127662281369
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.369573944167
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 534

 Acceptance ratio <level 1>        (%)  =  69.9061
 Acceptance ratio <levels 1-2>     (%)  =  31.1003
 Diffusion constant           (Bohr^2)  = 3.8196E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2399.847045929583
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2456.008961657780
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2512.170877385976
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.620027000322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.322464489798
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 535

 Acceptance ratio <level 1>        (%)  =  70.1028
 Acceptance ratio <levels 1-2>     (%)  =  31.2779
 Diffusion constant           (Bohr^2)  = 4.3615E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2412.846499896828
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2383.377331799303
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2353.908163701779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.063849425121
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.377169189637
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 536

 Acceptance ratio <level 1>        (%)  =  69.8079
 Acceptance ratio <levels 1-2>     (%)  =  31.0928
 Diffusion constant           (Bohr^2)  = 4.1723E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2407.235226949999
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2300.984783889942
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2194.734340829885
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.018277117564
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.316382418660
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 537

 Acceptance ratio <level 1>        (%)  =  69.8056
 Acceptance ratio <levels 1-2>     (%)  =  31.0147
 Diffusion constant           (Bohr^2)  = 3.8810E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2429.407752745430
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2351.338258141784
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2273.268763538137
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.343864257657
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.324962216775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 538

 Acceptance ratio <level 1>        (%)  =  70.2530
 Acceptance ratio <levels 1-2>     (%)  =  31.2658
 Diffusion constant           (Bohr^2)  = 4.3283E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      -13984.625888788441
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2442.126615569508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2372.517294826900
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2302.907974084292
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      -16383.208267764081
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.754959567825
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.367072318457
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      -16618.330299650355
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 539

 Acceptance ratio <level 1>        (%)  =  70.1451
 Acceptance ratio <levels 1-2>     (%)  =  31.2495
 Diffusion constant           (Bohr^2)  = 4.5593E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      197479.681072342588
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2418.622315509939
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2352.242818452873
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2285.863321395807
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      195104.602993426524
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.735125008665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.311481759427
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      194869.556386658485
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 540

 Acceptance ratio <level 1>        (%)  =  69.8386
 Acceptance ratio <levels 1-2>     (%)  =  31.1863
 Diffusion constant           (Bohr^2)  = 4.8508E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       10003.344153211317
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2437.375244858295
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2356.411804797595
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2275.448364736895
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        7609.513144946894
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.581967757322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.220376088076
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        7373.710801101497
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 541

 Acceptance ratio <level 1>        (%)  =  70.0879
 Acceptance ratio <levels 1-2>     (%)  =  31.2240
 Diffusion constant           (Bohr^2)  = 4.7116E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2417.663418391529
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2490.887521603774
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2564.111624816018
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.782266174341
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.362601917360
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 542

 Acceptance ratio <level 1>        (%)  =  69.9860
 Acceptance ratio <levels 1-2>     (%)  =  31.0361
 Diffusion constant           (Bohr^2)  = 4.2281E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2445.595325761175
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2785.118475466897
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3124.641625172620
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.542131837246
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.297564344063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 543

 Acceptance ratio <level 1>        (%)  =  70.2595
 Acceptance ratio <levels 1-2>     (%)  =  31.3765
 Diffusion constant           (Bohr^2)  = 4.4552E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2432.977704874149
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2357.629888086720
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2282.282071299291
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.651918665898
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.238507906504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 544

 Acceptance ratio <level 1>        (%)  =  70.0060
 Acceptance ratio <levels 1-2>     (%)  =  31.1812
 Diffusion constant           (Bohr^2)  = 4.0465E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2407.895486551495
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2425.969607543701
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2444.043728535907
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.431765635336
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.235381696761
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 545

 Acceptance ratio <level 1>        (%)  =  70.1753
 Acceptance ratio <levels 1-2>     (%)  =  31.2165
 Diffusion constant           (Bohr^2)  = 3.9230E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2430.973793241466
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2327.913387029289
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2224.852980817112
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.366385058088
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.312732596859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 546

 Acceptance ratio <level 1>        (%)  =  70.1297
 Acceptance ratio <levels 1-2>     (%)  =  31.1463
 Diffusion constant           (Bohr^2)  = 4.2215E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2404.731130149924
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2310.004731142949
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2215.278332135974
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.525794667059
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.302986949980
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 547

 Acceptance ratio <level 1>        (%)  =  70.0739
 Acceptance ratio <levels 1-2>     (%)  =  31.0905
 Diffusion constant           (Bohr^2)  = 4.2401E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2421.192616155855
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2417.737566782145
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2414.282517408435
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.428679090745
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.280247400242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 548

 Acceptance ratio <level 1>        (%)  =  70.0577
 Acceptance ratio <levels 1-2>     (%)  =  31.2519
 Diffusion constant           (Bohr^2)  = 4.1266E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2421.531713990545
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2343.005504025930
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2264.479294061314
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         225.833677214869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.332181873327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 549

 Acceptance ratio <level 1>        (%)  =  70.1088
 Acceptance ratio <levels 1-2>     (%)  =  31.2370
 Diffusion constant           (Bohr^2)  = 4.3996E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     4684580.557990670204
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2431.165484776534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2371.102256236214
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2311.039027695893
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     4682192.936742484570
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.890003474049
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.441160204847
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     4681958.605578808114
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 550

 Acceptance ratio <level 1>        (%)  =  69.9395
 Acceptance ratio <levels 1-2>     (%)  =  31.1133
 Diffusion constant           (Bohr^2)  = 4.0959E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    30573228.985526207834
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2388.947786726696
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2298.683177322438
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2208.418567918181
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    30570883.581976074725
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.488403434723
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.446806083601
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    30570648.646766550839
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 551

 Acceptance ratio <level 1>        (%)  =  69.9233
 Acceptance ratio <levels 1-2>     (%)  =  31.0933
 Diffusion constant           (Bohr^2)  = 4.7520E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2460.985934992189
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.555265641236
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2294.124596290284
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.874659630777
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.411631310053
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 552

 Acceptance ratio <level 1>        (%)  =  69.8698
 Acceptance ratio <levels 1-2>     (%)  =  31.1175
 Diffusion constant           (Bohr^2)  = 4.4399E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2458.772173507777
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2454.404291721836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2450.036409935895
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.686481033995
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.421492354043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 553

 Acceptance ratio <level 1>        (%)  =  70.0335
 Acceptance ratio <levels 1-2>     (%)  =  31.2877
 Diffusion constant           (Bohr^2)  = 4.1777E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2439.362113393014
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2502.482422597924
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2565.602731802834
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.142487623260
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.451463260373
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 554

 Acceptance ratio <level 1>        (%)  =  70.0432
 Acceptance ratio <levels 1-2>     (%)  =  31.1184
 Diffusion constant           (Bohr^2)  = 4.5935E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      -25700.352972112174
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.693807727856
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2329.394064380507
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2185.094321033157
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      -28130.502543246163
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.050063421037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.443376554852
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      -28365.995983222052
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 555

 Acceptance ratio <level 1>        (%)  =  69.9475
 Acceptance ratio <levels 1-2>     (%)  =  31.1570
 Diffusion constant           (Bohr^2)  = 4.0029E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2622.483758999292
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2429.175383222841
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2762.814712296173
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3096.454041369503
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         236.852612370321
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.209584878997
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.406702498746
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.236324992577
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 556

 Acceptance ratio <level 1>        (%)  =  70.0656
 Acceptance ratio <levels 1-2>     (%)  =  31.2965
 Diffusion constant           (Bohr^2)  = 4.0124E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     1743377.280637064949
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2446.991755556362
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2410.216832696292
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2373.441909836223
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     1740973.833118102746
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.088697470033
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.425118753376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     1740737.319301879499
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 557

 Acceptance ratio <level 1>        (%)  =  70.1609
 Acceptance ratio <levels 1-2>     (%)  =  31.0896
 Diffusion constant           (Bohr^2)  = 4.3416E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2433.649566587562
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.230429806267
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2320.811293024971
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.349180516816
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.485867416718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 558

 Acceptance ratio <level 1>        (%)  =  70.1693
 Acceptance ratio <levels 1-2>     (%)  =  31.2258
 Diffusion constant           (Bohr^2)  = 3.9830E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2472.860899630793
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2433.581199522293
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2485.851128189553
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2538.121056856815
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          82.823936702371
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.391573561014
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.492772523775
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        -154.060409382418
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 559

 Acceptance ratio <level 1>        (%)  =  69.9814
 Acceptance ratio <levels 1-2>     (%)  =  30.9482
 Diffusion constant           (Bohr^2)  = 4.2296E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2627.525661639138
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2434.054180032374
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2778.324399201581
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3122.594618370788
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         237.015718200635
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.457226283445
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.492524675432
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.065967241758
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 560

 Acceptance ratio <level 1>        (%)  =  69.9651
 Acceptance ratio <levels 1-2>     (%)  =  31.2486
 Diffusion constant           (Bohr^2)  = 4.4041E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2629.304078333878
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2439.337748872554
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        4172.393523980263
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        5905.449299087970
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         233.510566055194
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.497906739124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.421886263630
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          -1.409226947559
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2899


 =========================================================================
 In block : 561

 Acceptance ratio <level 1>        (%)  =  70.1902
 Acceptance ratio <levels 1-2>     (%)  =  31.2988
 Diffusion constant           (Bohr^2)  = 4.6049E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2464.430847914326
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2579.080797586554
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2693.730747258782
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.837071239454
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.389942412217
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 562

 Acceptance ratio <level 1>        (%)  =  70.0898
 Acceptance ratio <levels 1-2>     (%)  =  31.0686
 Diffusion constant           (Bohr^2)  = 4.0583E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2450.868477615093
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2329.598615947950
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2208.328754280807
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.621987108725
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.445301550737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 563

 Acceptance ratio <level 1>        (%)  =  70.0749
 Acceptance ratio <levels 1-2>     (%)  =  30.9659
 Diffusion constant           (Bohr^2)  = 4.3933E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2417.317507220219
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2412.706699010990
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2408.095890801761
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.436439864050
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.460052567993
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 564

 Acceptance ratio <level 1>        (%)  =  70.0395
 Acceptance ratio <levels 1-2>     (%)  =  31.0296
 Diffusion constant           (Bohr^2)  = 4.1073E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2417.288782562741
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2361.361314830657
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2305.433847098574
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.828907216680
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.533049040598
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 565

 Acceptance ratio <level 1>        (%)  =  69.9405
 Acceptance ratio <levels 1-2>     (%)  =  31.0914
 Diffusion constant           (Bohr^2)  = 4.2891E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2412.423085352645
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2461.507839812296
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2510.592594271947
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.588663805890
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.548173228776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 566

 Acceptance ratio <level 1>        (%)  =  69.9084
 Acceptance ratio <levels 1-2>     (%)  =  30.9133
 Diffusion constant           (Bohr^2)  = 3.8489E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2434.060482817509
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2367.471802911753
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2300.883123005996
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.151677445790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.497749463241
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 567

 Acceptance ratio <level 1>        (%)  =  70.0591
 Acceptance ratio <levels 1-2>     (%)  =  31.0472
 Diffusion constant           (Bohr^2)  = 3.9336E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2403.300564306986
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2350.860527227820
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2298.420490148653
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.080933166577
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.492637496426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 568

 Acceptance ratio <level 1>        (%)  =  69.9079
 Acceptance ratio <levels 1-2>     (%)  =  31.0635
 Diffusion constant           (Bohr^2)  = 3.9251E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2603.535661647755
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2420.598804012587
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2366.562250797134
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2312.525697581681
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         226.481094229039
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.883960405892
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.486256870686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          -8.889123047540
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 569

 Acceptance ratio <level 1>        (%)  =  70.1614
 Acceptance ratio <levels 1-2>     (%)  =  31.0933
 Diffusion constant           (Bohr^2)  = 4.3296E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2413.445010503110
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2550.171442804887
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2686.897875106664
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.829043792934
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.578004217859
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 570

 Acceptance ratio <level 1>        (%)  =  69.8265
 Acceptance ratio <levels 1-2>     (%)  =  30.9366
 Diffusion constant           (Bohr^2)  = 4.3432E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2415.079283966820
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2376.346029976009
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2337.612775985197
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         226.307389923694
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.535843811282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 571

 Acceptance ratio <level 1>        (%)  =  70.0084
 Acceptance ratio <levels 1-2>     (%)  =  31.0459
 Diffusion constant           (Bohr^2)  = 4.0145E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2469.112712316190
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2290.033747012790
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2110.954781709392
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.250322985038
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.496491814393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 572

 Acceptance ratio <level 1>        (%)  =  70.0581
 Acceptance ratio <levels 1-2>     (%)  =  31.0835
 Diffusion constant           (Bohr^2)  = 4.1412E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2449.294298107963
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2672.443069929793
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2895.591841751625
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.689626509083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.466725166588
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 573

 Acceptance ratio <level 1>        (%)  =  69.8103
 Acceptance ratio <levels 1-2>     (%)  =  30.7999
 Diffusion constant           (Bohr^2)  = 4.0472E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2425.555099259202
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2346.161945005825
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2266.768790752448
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.551814366237
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.499812984756
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 574

 Acceptance ratio <level 1>        (%)  =  70.0209
 Acceptance ratio <levels 1-2>     (%)  =  31.0542
 Diffusion constant           (Bohr^2)  = 4.2843E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2444.964912053814
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2380.951025876408
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2316.937139699003
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.769672682583
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.494587944857
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 575

 Acceptance ratio <level 1>        (%)  =  69.9242
 Acceptance ratio <levels 1-2>     (%)  =  30.8054
 Diffusion constant           (Bohr^2)  = 4.5044E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2645.956533517119
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2452.450483369788
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2378.494518129066
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2304.538552888346
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         237.050286741202
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.311661858478
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.525973381153
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.212651501571
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 576

 Acceptance ratio <level 1>        (%)  =  69.9926
 Acceptance ratio <levels 1-2>     (%)  =  31.0640
 Diffusion constant           (Bohr^2)  = 4.4988E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2469.724300898738
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2515.640907566152
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2561.557514233567
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.160411202951
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.543702751137
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 577

 Acceptance ratio <level 1>        (%)  =  69.8721
 Acceptance ratio <levels 1-2>     (%)  =  30.9821
 Diffusion constant           (Bohr^2)  = 4.4889E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        6421.159251522648
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2461.988610249277
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2411.050877811866
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2360.113145374456
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        4002.714877867242
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.207321156647
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.513301597977
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        3764.994255112617
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 578

 Acceptance ratio <level 1>        (%)  =  70.0842
 Acceptance ratio <levels 1-2>     (%)  =  31.2179
 Diffusion constant           (Bohr^2)  = 4.1611E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3463.944382150795
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2481.505562712417
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2446.091902110513
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2410.678241508610
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        1025.983056032248
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.497859097005
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.574930324077
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         787.910266611167
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 579

 Acceptance ratio <level 1>        (%)  =  69.9130
 Acceptance ratio <levels 1-2>     (%)  =  30.9780
 Diffusion constant           (Bohr^2)  = 4.3199E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2635.735456983827
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2446.339047486268
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2424.095762733823
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2401.852477981379
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         232.940646091429
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.757037304795
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.634484801862
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          -4.450876015228
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 580

 Acceptance ratio <level 1>        (%)  =  69.9209
 Acceptance ratio <levels 1-2>     (%)  =  31.0263
 Diffusion constant           (Bohr^2)  = 3.9756E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2775.044067441664
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2448.251496467910
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2482.423380322057
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2516.595264176203
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         370.336807567624
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.710834130165
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.646934847463
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         131.979038589997
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 581

 Acceptance ratio <level 1>        (%)  =  70.0744
 Acceptance ratio <levels 1-2>     (%)  =  31.0031
 Diffusion constant           (Bohr^2)  = 3.7203E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2701.605000723310
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2456.311047402578
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2437.623626817001
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2418.936206231423
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         288.838189914603
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.555168189642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.641941647461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          50.641080077500
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 582

 Acceptance ratio <level 1>        (%)  =  69.8679
 Acceptance ratio <levels 1-2>     (%)  =  30.9045
 Diffusion constant           (Bohr^2)  = 4.3454E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     3318782.680787983350
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2439.459705092682
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2401.834484021377
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2364.209262950072
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     3316386.765319485683
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.197548280032
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.640238293956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     3316149.927532911766
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 583

 Acceptance ratio <level 1>        (%)  =  69.9786
 Acceptance ratio <levels 1-2>     (%)  =  30.9161
 Diffusion constant           (Bohr^2)  = 4.2923E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    -5727402.207469898276
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2433.738912359521
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2383.258554700573
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2332.778197041625
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    -5729792.402145666070
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.527748584412
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.505046006179
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    -5730029.434940255247
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 584

 Acceptance ratio <level 1>        (%)  =  70.0846
 Acceptance ratio <levels 1-2>     (%)  =  30.9775
 Diffusion constant           (Bohr^2)  = 4.6128E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2458.121795637834
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2743.738393833421
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3029.354992029007
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.577932460319
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.642122582908
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 585

 Acceptance ratio <level 1>        (%)  =  69.8489
 Acceptance ratio <levels 1-2>     (%)  =  31.0500
 Diffusion constant           (Bohr^2)  = 4.4070E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2432.818515554482
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2389.538328799470
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2346.258142044457
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.042546446922
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.610440105242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 586

 Acceptance ratio <level 1>        (%)  =  69.8768
 Acceptance ratio <levels 1-2>     (%)  =  30.8589
 Diffusion constant           (Bohr^2)  = 4.2612E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2424.125044052832
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2525.376647791439
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2626.628251530045
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.769961160651
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.491797193813
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 587

 Acceptance ratio <level 1>        (%)  =  70.0381
 Acceptance ratio <levels 1-2>     (%)  =  31.0928
 Diffusion constant           (Bohr^2)  = 4.3425E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2462.438297606630
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2365.588924292416
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2268.739550978201
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.748375789686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.449666149792
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 588

 Acceptance ratio <level 1>        (%)  =  69.9335
 Acceptance ratio <levels 1-2>     (%)  =  30.8050
 Diffusion constant           (Bohr^2)  = 3.8459E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2440.897049861453
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2500.646424825896
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2560.395799790339
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.958579431223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.413308701579
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2600


 =========================================================================
 In block : 589

 Acceptance ratio <level 1>        (%)  =  69.8242
 Acceptance ratio <levels 1-2>     (%)  =  30.9245
 Diffusion constant           (Bohr^2)  = 3.7991E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2440.779761442314
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2310.145774440835
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2179.511787439356
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.972504537600
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.468001860711
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 590

 Acceptance ratio <level 1>        (%)  =  69.8247
 Acceptance ratio <levels 1-2>     (%)  =  30.8770
 Diffusion constant           (Bohr^2)  = 3.8237E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2450.683942198064
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2608.511268972138
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2766.338595746213
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.051710933964
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.531592212182
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 591

 Acceptance ratio <level 1>        (%)  =  69.9168
 Acceptance ratio <levels 1-2>     (%)  =  30.8371
 Diffusion constant           (Bohr^2)  = 4.3633E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2481.267207234173
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2597.102511535639
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2712.937815837106
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.860591356620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.569421631638
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 592

 Acceptance ratio <level 1>        (%)  =  69.9042
 Acceptance ratio <levels 1-2>     (%)  =  30.9147
 Diffusion constant           (Bohr^2)  = 4.4789E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2444.455132639011
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2362.251751651731
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2280.048370664452
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.763418385570
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.535217247201
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 593

 Acceptance ratio <level 1>        (%)  =  69.9061
 Acceptance ratio <levels 1-2>     (%)  =  31.1017
 Diffusion constant           (Bohr^2)  = 4.1023E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2439.283157679316
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2616.049589251035
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2792.816020822754
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.234368507023
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.568420297010
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 594

 Acceptance ratio <level 1>        (%)  =  69.8154
 Acceptance ratio <levels 1-2>     (%)  =  30.7743
 Diffusion constant           (Bohr^2)  = 4.2932E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2444.499931965051
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2364.310886667744
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2284.121841370438
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.363707804821
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.614460269673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 595

 Acceptance ratio <level 1>        (%)  =  69.9349
 Acceptance ratio <levels 1-2>     (%)  =  30.8338
 Diffusion constant           (Bohr^2)  = 4.5181E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2403.995078245849
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2336.151623099439
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2268.308167953028
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         227.376436579782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.649100033844
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 596

 Acceptance ratio <level 1>        (%)  =  69.8517
 Acceptance ratio <levels 1-2>     (%)  =  30.7343
 Diffusion constant           (Bohr^2)  = 4.2684E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2449.032709954083
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2367.062907369492
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2285.093104784900
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.946478674722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.565034348696
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 597

 Acceptance ratio <level 1>        (%)  =  70.0493
 Acceptance ratio <levels 1-2>     (%)  =  31.0003
 Diffusion constant           (Bohr^2)  = 4.1033E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        7841.191683306644
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2442.657903379531
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2421.279889439493
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2399.901875499456
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        5442.078016520985
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.441259628322
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.658980281562
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        5204.977776611100
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 598

 Acceptance ratio <level 1>        (%)  =  70.0149
 Acceptance ratio <levels 1-2>     (%)  =  30.9473
 Diffusion constant           (Bohr^2)  = 4.2830E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2631.722419808797
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2437.418589252339
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2344.359268372781
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2251.299947493222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         237.848067150330
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         228.391404133130
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.589176712276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.867486304923
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 599

 Acceptance ratio <level 1>        (%)  =  69.9358
 Acceptance ratio <levels 1-2>     (%)  =  31.0324
 Diffusion constant           (Bohr^2)  = 3.9771E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2663.554001432223
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2468.026048124930
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2441.856738155200
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2415.687428185472
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         239.072189901164
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.269723069500
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.595765421191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.206701410473
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 600

 Acceptance ratio <level 1>        (%)  =  70.0023
 Acceptance ratio <levels 1-2>     (%)  =  30.8654
 Diffusion constant           (Bohr^2)  = 3.9283E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    26315960.348749894649
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2444.556644697491
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2420.004956482024
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2395.453268266557
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    26313559.336341787130
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.685780964978
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.557827436079
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    26313322.092733390629
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 601

 Acceptance ratio <level 1>        (%)  =  70.2600
 Acceptance ratio <levels 1-2>     (%)  =  31.1291
 Diffusion constant           (Bohr^2)  = 4.4721E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2429.412538577319
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2442.969187643958
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2456.525836710597
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.310073772406
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.616236297215
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 602

 Acceptance ratio <level 1>        (%)  =  69.9368
 Acceptance ratio <levels 1-2>     (%)  =  30.9673
 Diffusion constant           (Bohr^2)  = 5.0147E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2475.532072674244
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2321.667412094052
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2167.802751513859
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.354535136484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.604242194015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 603

 Acceptance ratio <level 1>        (%)  =  70.0795
 Acceptance ratio <levels 1-2>     (%)  =  30.9826
 Diffusion constant           (Bohr^2)  = 4.2366E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2464.963501593307
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2531.738527900208
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2598.513554207108
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.919451150320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.518805158737
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 604

 Acceptance ratio <level 1>        (%)  =  69.9698
 Acceptance ratio <levels 1-2>     (%)  =  30.9770
 Diffusion constant           (Bohr^2)  = 4.1702E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2466.880113253540
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2351.626864949567
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2236.373616645594
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.946136083967
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.514731323741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 605

 Acceptance ratio <level 1>        (%)  =  69.8651
 Acceptance ratio <levels 1-2>     (%)  =  30.7361
 Diffusion constant           (Bohr^2)  = 4.2155E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2436.398968078785
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2474.515306266509
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2512.631644454231
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.857169036401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.566170606569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 606

 Acceptance ratio <level 1>        (%)  =  69.7805
 Acceptance ratio <levels 1-2>     (%)  =  30.9691
 Diffusion constant           (Bohr^2)  = 4.6244E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2451.542248617794
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2517.774996890179
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2584.007745162564
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.253807780366
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.643930717101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 607

 Acceptance ratio <level 1>        (%)  =  69.8986
 Acceptance ratio <levels 1-2>     (%)  =  30.9287
 Diffusion constant           (Bohr^2)  = 4.2255E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2182.172580790119
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2450.397891896935
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2368.659576972955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2286.921262048975
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        -224.681074512945
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.458472162182
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.647030832910
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        -462.786577508037
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 608

 Acceptance ratio <level 1>        (%)  =  70.0070
 Acceptance ratio <levels 1-2>     (%)  =  30.9887
 Diffusion constant           (Bohr^2)  = 4.3142E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.915552830273
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2483.322307198703
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2492.729061567134
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.662578861732
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.657372960800
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 609

 Acceptance ratio <level 1>        (%)  =  69.8754
 Acceptance ratio <levels 1-2>     (%)  =  30.8570
 Diffusion constant           (Bohr^2)  = 4.2806E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2459.450789717994
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2441.791721329090
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2424.132652940186
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.953931012790
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.575267156307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 610

 Acceptance ratio <level 1>        (%)  =  69.8479
 Acceptance ratio <levels 1-2>     (%)  =  30.8715
 Diffusion constant           (Bohr^2)  = 4.3511E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2437.180122881037
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2418.809297024890
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2400.438471168744
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.167154766899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.536150319432
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 611

 Acceptance ratio <level 1>        (%)  =  70.1493
 Acceptance ratio <levels 1-2>     (%)  =  31.1691
 Diffusion constant           (Bohr^2)  = 4.0687E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2426.817581941608
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2445.454722127827
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2464.091862314046
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.323591722218
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.576226271423
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 612

 Acceptance ratio <level 1>        (%)  =  69.9172
 Acceptance ratio <levels 1-2>     (%)  =  31.0026
 Diffusion constant           (Bohr^2)  = 3.7652E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2453.604542088965
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2482.462643701465
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2511.320745313965
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.986760987356
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.621259956091
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 613

 Acceptance ratio <level 1>        (%)  =  69.7177
 Acceptance ratio <levels 1-2>     (%)  =  30.6845
 Diffusion constant           (Bohr^2)  = 4.3638E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2495.146483813263
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2359.126346130349
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2223.106208447434
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.553193497303
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.628141674255
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 614

 Acceptance ratio <level 1>        (%)  =  69.9423
 Acceptance ratio <levels 1-2>     (%)  =  30.8017
 Diffusion constant           (Bohr^2)  = 4.6333E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2460.431529589413
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2404.281972267751
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2348.132414946088
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.383261075612
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.666081831672
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 615

 Acceptance ratio <level 1>        (%)  =  69.9084
 Acceptance ratio <levels 1-2>     (%)  =  30.7310
 Diffusion constant           (Bohr^2)  = 3.8842E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2446.080680969784
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2375.865388713750
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2305.650096457715
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.302079637533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.698939095169
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 616

 Acceptance ratio <level 1>        (%)  =  69.9949
 Acceptance ratio <levels 1-2>     (%)  =  30.7729
 Diffusion constant           (Bohr^2)  = 4.2600E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     7642063.391529279761
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2492.743996827399
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2814.681704848869
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3136.619412870339
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     7639614.191769045778
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.862737565995
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.678116492353
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     7639373.650914988481
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 617

 Acceptance ratio <level 1>        (%)  =  69.8889
 Acceptance ratio <levels 1-2>     (%)  =  30.7985
 Diffusion constant           (Bohr^2)  = 3.9832E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2453.639273770143
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2454.154591802527
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2454.669909834909
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.562084637705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.643092805618
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 618

 Acceptance ratio <level 1>        (%)  =  69.9154
 Acceptance ratio <levels 1-2>     (%)  =  30.9222
 Diffusion constant           (Bohr^2)  = 4.1147E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.051348354800
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2410.154490566972
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2346.257632779146
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.384686006718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.626872280830
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 619

 Acceptance ratio <level 1>        (%)  =  69.9195
 Acceptance ratio <levels 1-2>     (%)  =  30.7613
 Diffusion constant           (Bohr^2)  = 4.1794E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2440.596512672515
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2596.370846153551
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2752.145179634588
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.006298254330
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.704618042789
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 620

 Acceptance ratio <level 1>        (%)  =  69.9502
 Acceptance ratio <levels 1-2>     (%)  =  30.7594
 Diffusion constant           (Bohr^2)  = 4.6744E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2475.489606521978
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2358.646569836290
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2241.803533150602
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.918830580226
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.726549984472
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 621

 Acceptance ratio <level 1>        (%)  =  69.9093
 Acceptance ratio <levels 1-2>     (%)  =  30.6659
 Diffusion constant           (Bohr^2)  = 4.5067E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2482.831654198682
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2403.634630616182
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2324.437607033683
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.414991863569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.663945613360
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 622

 Acceptance ratio <level 1>        (%)  =  69.8926
 Acceptance ratio <levels 1-2>     (%)  =  30.8361
 Diffusion constant           (Bohr^2)  = 4.3624E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2438.743132464250
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2516.158832760871
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2593.574533057492
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.510348360284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.639863765437
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 623

 Acceptance ratio <level 1>        (%)  =  69.7726
 Acceptance ratio <levels 1-2>     (%)  =  30.8961
 Diffusion constant           (Bohr^2)  = 4.2794E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2476.150014876706
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2472.515352004633
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2468.880689132561
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.081618676501
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.619486867848
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 624

 Acceptance ratio <level 1>        (%)  =  69.8916
 Acceptance ratio <levels 1-2>     (%)  =  30.9175
 Diffusion constant           (Bohr^2)  = 4.6738E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2450.232022919122
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2388.882961906549
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2327.533900893976
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.036345459541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.661825505867
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 625

 Acceptance ratio <level 1>        (%)  =  69.8000
 Acceptance ratio <levels 1-2>     (%)  =  30.8570
 Diffusion constant           (Bohr^2)  = 4.4139E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2470.982647117448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2378.509177721357
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2286.035708325267
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.129808325677
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.696004425194
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 626

 Acceptance ratio <level 1>        (%)  =  69.8968
 Acceptance ratio <levels 1-2>     (%)  =  30.8645
 Diffusion constant           (Bohr^2)  = 4.0524E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2451.189523734216
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.346207059230
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2333.502890384244
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.146218397662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.801265138190
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 627

 Acceptance ratio <level 1>        (%)  =  69.7414
 Acceptance ratio <levels 1-2>     (%)  =  30.7752
 Diffusion constant           (Bohr^2)  = 4.1863E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2443.992296717664
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2339.851147330711
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2235.709997943757
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         229.976319383878
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.829476160298
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 628

 Acceptance ratio <level 1>        (%)  =  69.8786
 Acceptance ratio <levels 1-2>     (%)  =  30.8389
 Diffusion constant           (Bohr^2)  = 4.4238E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2462.657526144492
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2436.737386390809
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2410.817246637125
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.324687509247
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.753938484770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 629

 Acceptance ratio <level 1>        (%)  =  69.7852
 Acceptance ratio <levels 1-2>     (%)  =  30.8705
 Diffusion constant           (Bohr^2)  = 3.7736E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2456.678394318954
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2504.176914259729
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2551.675434200502
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.301617767173
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.824420395083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 630

 Acceptance ratio <level 1>        (%)  =  69.8693
 Acceptance ratio <levels 1-2>     (%)  =  30.8426
 Diffusion constant           (Bohr^2)  = 4.1914E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2489.971202763681
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2731.555096758266
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2973.138990752852
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.810439877914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.806612519026
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 631

 Acceptance ratio <level 1>        (%)  =  69.8628
 Acceptance ratio <levels 1-2>     (%)  =  30.8333
 Diffusion constant           (Bohr^2)  = 4.4944E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2499.542388497536
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2430.147220479603
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2360.752052461671
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.279664950956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.819090846175
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 632

 Acceptance ratio <level 1>        (%)  =  69.7814
 Acceptance ratio <levels 1-2>     (%)  =  30.6390
 Diffusion constant           (Bohr^2)  = 4.2509E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2699.741663817856
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2477.522832188457
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2488.218003738029
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2498.913175287602
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         265.763068223269
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.001895719020
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.793009480780
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          23.968163023470
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 633

 Acceptance ratio <level 1>        (%)  =  69.8772
 Acceptance ratio <levels 1-2>     (%)  =  30.8938
 Diffusion constant           (Bohr^2)  = 3.9489E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2661.015696838280
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2463.786671406669
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2409.266542847565
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2354.746414288461
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         240.773262025481
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.851812425728
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.854240453554
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.067209146199
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 634

 Acceptance ratio <level 1>        (%)  =  69.7196
 Acceptance ratio <levels 1-2>     (%)  =  30.7050
 Diffusion constant           (Bohr^2)  = 3.6609E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       -1448.508944844347
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2457.127167285751
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2433.514512548939
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2409.901857812129
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       -3862.091875536228
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.331838039661
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.855103456072
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       -4100.278817031960
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 635

 Acceptance ratio <level 1>        (%)  =  69.7354
 Acceptance ratio <levels 1-2>     (%)  =  30.7334
 Diffusion constant           (Bohr^2)  = 4.3357E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2496.227031711805
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2385.504878499277
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2274.782725286750
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.722210182081
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.812388809903
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 636

 Acceptance ratio <level 1>        (%)  =  69.9233
 Acceptance ratio <levels 1-2>     (%)  =  30.9287
 Diffusion constant           (Bohr^2)  = 4.4341E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2465.530076743640
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2520.906663782218
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2576.283250820797
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.609396834662
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.840960548337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 637

 Acceptance ratio <level 1>        (%)  =  69.7321
 Acceptance ratio <levels 1-2>     (%)  =  30.6738
 Diffusion constant           (Bohr^2)  = 4.4481E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2456.897969362563
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2525.595402876738
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2594.292836390914
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.374982780045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.821048845822
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 638

 Acceptance ratio <level 1>        (%)  =  70.0149
 Acceptance ratio <levels 1-2>     (%)  =  30.9482
 Diffusion constant           (Bohr^2)  = 4.2899E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2449.027802042552
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2480.811889366483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2512.595976690413
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.265810628105
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.772240679837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 639

 Acceptance ratio <level 1>        (%)  =  69.7833
 Acceptance ratio <levels 1-2>     (%)  =  30.6641
 Diffusion constant           (Bohr^2)  = 4.1912E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2445.718093662861
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2405.444972305238
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2365.171850947615
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.590903600927
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.788128371307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 640

 Acceptance ratio <level 1>        (%)  =  69.9163
 Acceptance ratio <levels 1-2>     (%)  =  30.8157
 Diffusion constant           (Bohr^2)  = 4.0158E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2435.745140017068
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.116201966259
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2348.487263915451
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.094364870848
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.807110658950
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 641

 Acceptance ratio <level 1>        (%)  =  69.7387
 Acceptance ratio <levels 1-2>     (%)  =  30.5859
 Diffusion constant           (Bohr^2)  = 4.1753E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    -2172647.185714141000
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2460.576563755955
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2470.977675941601
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2481.378788127247
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    -2175064.218041302171
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.498496439169
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.804249868914
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    -2175304.520787610672
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 642

 Acceptance ratio <level 1>        (%)  =  69.6954
 Acceptance ratio <levels 1-2>     (%)  =  30.7082
 Diffusion constant           (Bohr^2)  = 4.0453E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2666.276026433829
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2477.114211200334
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.801903237720
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2308.489595275107
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         232.706051827366
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.466431189135
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.792368321130
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          -6.552747682899
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 643

 Acceptance ratio <level 1>        (%)  =  69.8758
 Acceptance ratio <levels 1-2>     (%)  =  30.6445
 Diffusion constant           (Bohr^2)  = 4.3231E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2629.180050319051
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2432.503265915046
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2375.920865311340
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2319.338464707634
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         240.221020997876
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.200035545492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.855006779742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.165978672642
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 644

 Acceptance ratio <level 1>        (%)  =  69.8419
 Acceptance ratio <levels 1-2>     (%)  =  30.9110
 Diffusion constant           (Bohr^2)  = 4.4740E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2537.735670668253
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2446.565079024119
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2359.779502370028
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2272.993925715938
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         134.714828238005
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.146094198321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.758751590527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        -103.190017550843
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 645

 Acceptance ratio <level 1>        (%)  =  69.7549
 Acceptance ratio <levels 1-2>     (%)  =  30.7171
 Diffusion constant           (Bohr^2)  = 4.4538E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2434.776518259096
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2490.215791082326
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2545.655063905556
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.348005860011
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.670855176996
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 646

 Acceptance ratio <level 1>        (%)  =  69.9549
 Acceptance ratio <levels 1-2>     (%)  =  30.7543
 Diffusion constant           (Bohr^2)  = 3.7973E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2446.597665621479
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2360.242032697574
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2273.886399773669
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.161254778129
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.764281096749
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2599


 =========================================================================
 In block : 647

 Acceptance ratio <level 1>        (%)  =  70.1288
 Acceptance ratio <levels 1-2>     (%)  =  30.8524
 Diffusion constant           (Bohr^2)  = 3.9343E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2455.422977220704
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2397.226815252401
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2339.030653284098
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.172311787301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.777646953887
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 648

 Acceptance ratio <level 1>        (%)  =  70.0005
 Acceptance ratio <levels 1-2>     (%)  =  30.8491
 Diffusion constant           (Bohr^2)  = 3.9964E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2445.787592789345
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2448.766677785490
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2451.745762781634
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.559798685473
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.797151564393
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 649

 Acceptance ratio <level 1>        (%)  =  69.7614
 Acceptance ratio <levels 1-2>     (%)  =  30.7975
 Diffusion constant           (Bohr^2)  = 4.3420E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2432.719176850822
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2372.688491346239
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2312.657805841658
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.866622228245
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.763759760902
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 650

 Acceptance ratio <level 1>        (%)  =  69.9949
 Acceptance ratio <levels 1-2>     (%)  =  30.7710
 Diffusion constant           (Bohr^2)  = 4.0785E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2432.418575843390
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2330.585557357485
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2228.752538871580
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.494910210952
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.742648125598
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 651

 Acceptance ratio <level 1>        (%)  =  69.8786
 Acceptance ratio <levels 1-2>     (%)  =  30.8994
 Diffusion constant           (Bohr^2)  = 3.9868E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2445.106913841352
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2554.871885187040
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2664.636856532729
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         230.582941811768
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.815405681528
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 652

 Acceptance ratio <level 1>        (%)  =  69.7266
 Acceptance ratio <levels 1-2>     (%)  =  30.9082
 Diffusion constant           (Bohr^2)  = 4.2424E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2475.599434353863
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2443.853249900099
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2412.107065446334
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.732180536537
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.811879515802
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 653

 Acceptance ratio <level 1>        (%)  =  69.6926
 Acceptance ratio <levels 1-2>     (%)  =  30.7733
 Diffusion constant           (Bohr^2)  = 4.1086E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2466.359143892760
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2918.002317134044
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3369.645490375328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.885601215440
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.880878344542
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 654

 Acceptance ratio <level 1>        (%)  =  69.8940
 Acceptance ratio <levels 1-2>     (%)  =  30.7961
 Diffusion constant           (Bohr^2)  = 4.0831E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2455.288429603106
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2331.774309042125
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2208.260188481145
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.460104303391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.844838547187
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 655

 Acceptance ratio <level 1>        (%)  =  69.6847
 Acceptance ratio <levels 1-2>     (%)  =  30.7873
 Diffusion constant           (Bohr^2)  = 3.9361E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.983467710128
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2415.933617135892
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2356.883766561657
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.938666242151
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.863921141357
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 656

 Acceptance ratio <level 1>        (%)  =  69.9475
 Acceptance ratio <levels 1-2>     (%)  =  30.8138
 Diffusion constant           (Bohr^2)  = 4.3778E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2485.529750543509
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2411.119722808693
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2336.709695073878
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.836539542204
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.923149082057
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 657

 Acceptance ratio <level 1>        (%)  =  69.7507
 Acceptance ratio <levels 1-2>     (%)  =  30.5836
 Diffusion constant           (Bohr^2)  = 4.1596E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2448.496860080758
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2365.538174311853
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2282.579488542949
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.655842005956
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.799887151232
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 658

 Acceptance ratio <level 1>        (%)  =  69.8740
 Acceptance ratio <levels 1-2>     (%)  =  30.7361
 Diffusion constant           (Bohr^2)  = 3.7777E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        4694.017817822676
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2468.157772094366
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2432.430105354027
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2396.702438613686
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        2269.404282322181
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.537875718274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.885134493608
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        2029.981272110299
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 659

 Acceptance ratio <level 1>        (%)  =  69.8503
 Acceptance ratio <levels 1-2>     (%)  =  30.8166
 Diffusion constant           (Bohr^2)  = 4.0324E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       98381.708613266397
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2465.511189510576
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2471.448320039797
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2477.385450569018
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       95959.741660349682
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.214070046574
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.894984860043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       95719.632605443039
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 660

 Acceptance ratio <level 1>        (%)  =  69.7512
 Acceptance ratio <levels 1-2>     (%)  =  30.6217
 Diffusion constant           (Bohr^2)  = 4.1304E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2629.394968983228
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2462.655891954472
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2477.390618997923
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2492.125346041374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         210.283313622627
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.042205117234
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.861207304604
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         -29.620098799212
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 661

 Acceptance ratio <level 1>        (%)  =  69.8047
 Acceptance ratio <levels 1-2>     (%)  =  30.6659
 Diffusion constant           (Bohr^2)  = 4.0179E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2672.329682614609
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.453278881289
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2387.428429635210
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2301.403580389130
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         242.420640327190
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.621586989037
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.872863093960
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.926190244193
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 662

 Acceptance ratio <level 1>        (%)  =  69.7033
 Acceptance ratio <levels 1-2>     (%)  =  30.7301
 Diffusion constant           (Bohr^2)  = 4.2494E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2495.920648514914
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2439.906092039643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2383.891535564372
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.962912262871
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.803284614490
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 663

 Acceptance ratio <level 1>        (%)  =  69.7391
 Acceptance ratio <levels 1-2>     (%)  =  30.5673
 Diffusion constant           (Bohr^2)  = 4.0058E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2501.216984627775
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2500.308520816237
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2499.400057004698
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.372468726254
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.801401314300
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 664

 Acceptance ratio <level 1>        (%)  =  69.6670
 Acceptance ratio <levels 1-2>     (%)  =  30.5701
 Diffusion constant           (Bohr^2)  = 4.3027E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2460.768131018744
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2355.008441079967
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2249.248751141190
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.091221438656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.866502617865
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 665

 Acceptance ratio <level 1>        (%)  =  69.8986
 Acceptance ratio <levels 1-2>     (%)  =  30.8073
 Diffusion constant           (Bohr^2)  = 4.0244E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      806558.147906714003
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.400245657016
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.261519372695
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2310.122793088374
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      804127.291897651041
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.751536143889
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.875859938943
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      803886.664501568303
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 666

 Acceptance ratio <level 1>        (%)  =  69.9493
 Acceptance ratio <levels 1-2>     (%)  =  30.4646
 Diffusion constant           (Bohr^2)  = 3.9243E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2788.806644611385
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2463.728456854174
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2402.736235148303
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2341.744013442433
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         368.622424351082
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.199614697757
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.812508851673
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         128.610300801652
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 667

 Acceptance ratio <level 1>        (%)  =  69.8577
 Acceptance ratio <levels 1-2>     (%)  =  30.6427
 Diffusion constant           (Bohr^2)  = 4.0263E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2475.183876557320
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2381.385909096466
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2287.587941635612
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.012355727270
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.835368125431
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 668

 Acceptance ratio <level 1>        (%)  =  69.8614
 Acceptance ratio <levels 1-2>     (%)  =  30.5008
 Diffusion constant           (Bohr^2)  = 4.2014E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2464.805540487061
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2522.257947454969
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2579.710354422877
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.117317018223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.970180105569
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 669

 Acceptance ratio <level 1>        (%)  =  69.9647
 Acceptance ratio <levels 1-2>     (%)  =  30.9659
 Diffusion constant           (Bohr^2)  = 4.0309E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.710122248090
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2447.504014217632
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2421.297906187175
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.523518162485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.951085392736
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 670

 Acceptance ratio <level 1>        (%)  =  69.7354
 Acceptance ratio <levels 1-2>     (%)  =  30.6004
 Diffusion constant           (Bohr^2)  = 4.2991E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      277273.075317929557
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2468.869667321741
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2501.091058762870
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2533.312450204000
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      274847.749887201644
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.668322080762
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.007684760107
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      274606.073880360753
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 671

 Acceptance ratio <level 1>        (%)  =  69.7814
 Acceptance ratio <levels 1-2>     (%)  =  30.8831
 Diffusion constant           (Bohr^2)  = 4.2073E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2908.535844952253
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2498.471602440910
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2503.062299017373
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2507.652995593836
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         453.608479105214
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.804836046250
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.986525470485
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =         210.817117588479
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 672

 Acceptance ratio <level 1>        (%)  =  69.7791
 Acceptance ratio <levels 1-2>     (%)  =  30.8031
 Diffusion constant           (Bohr^2)  = 3.9152E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2475.725207465323
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2418.411551099326
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2361.097894733328
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.476013066328
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.962286241171
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 673

 Acceptance ratio <level 1>        (%)  =  69.7173
 Acceptance ratio <levels 1-2>     (%)  =  30.7994
 Diffusion constant           (Bohr^2)  = 4.3943E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2469.440487907826
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2486.026821537418
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2502.613155167010
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.604978188811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.961234366741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 674

 Acceptance ratio <level 1>        (%)  =  69.7661
 Acceptance ratio <levels 1-2>     (%)  =  30.5408
 Diffusion constant           (Bohr^2)  = 4.3347E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2471.296667620129
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2375.126994653568
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2278.957321687005
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.901742210116
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.932956565401
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 675

 Acceptance ratio <level 1>        (%)  =  69.6810
 Acceptance ratio <levels 1-2>     (%)  =  30.6817
 Diffusion constant           (Bohr^2)  = 4.2155E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    42424335.873448818922
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2456.582320748107
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2427.708144706853
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2398.833968665599
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    42421922.835364647210
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.675687684527
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.937200395280
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    42421683.222476564348
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 676

 Acceptance ratio <level 1>        (%)  =  69.6805
 Acceptance ratio <levels 1-2>     (%)  =  30.7175
 Diffusion constant           (Bohr^2)  = 4.1109E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2469.910713787104
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2390.385649470058
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2310.860585153012
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.976546696854
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.864386644534
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 677

 Acceptance ratio <level 1>        (%)  =  69.8861
 Acceptance ratio <levels 1-2>     (%)  =  30.6738
 Diffusion constant           (Bohr^2)  = 4.1088E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.648958351268
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2367.214778929643
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2259.780599508018
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.999469179011
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.818143931722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 678

 Acceptance ratio <level 1>        (%)  =  69.7935
 Acceptance ratio <levels 1-2>     (%)  =  30.7157
 Diffusion constant           (Bohr^2)  = 3.8537E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2472.711337574038
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2485.766696332380
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2498.822055090723
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.578703193435
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.930465910284
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 679

 Acceptance ratio <level 1>        (%)  =  69.6447
 Acceptance ratio <levels 1-2>     (%)  =  30.6999
 Diffusion constant           (Bohr^2)  = 3.8080E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2484.235439558113
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2464.271887932167
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2444.308336306222
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.430614087904
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.924261919142
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 680

 Acceptance ratio <level 1>        (%)  =  69.8298
 Acceptance ratio <levels 1-2>     (%)  =  30.7134
 Diffusion constant           (Bohr^2)  = 4.3747E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2458.302309828330
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2393.282175660274
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2328.262041492218
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.364986363350
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.925359234620
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 681

 Acceptance ratio <level 1>        (%)  =  69.9521
 Acceptance ratio <levels 1-2>     (%)  =  30.8524
 Diffusion constant           (Bohr^2)  = 4.2178E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2468.825139698195
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2522.148055048936
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2575.470970399677
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.848412688349
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.950435916290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 682

 Acceptance ratio <level 1>        (%)  =  69.7600
 Acceptance ratio <levels 1-2>     (%)  =  30.8450
 Diffusion constant           (Bohr^2)  = 3.8765E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2441.412787031080
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2520.605213254662
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2599.797639478245
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.632867051097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.906926372089
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 683

 Acceptance ratio <level 1>        (%)  =  69.7661
 Acceptance ratio <levels 1-2>     (%)  =  30.8036
 Diffusion constant           (Bohr^2)  = 4.4323E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2470.564794452860
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2593.566822016223
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2716.568849579588
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.766885912773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.945751593642
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 684

 Acceptance ratio <level 1>        (%)  =  69.9716
 Acceptance ratio <levels 1-2>     (%)  =  30.7613
 Diffusion constant           (Bohr^2)  = 4.2507E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     4028342.115483263042
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2433.516064089305
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2376.486249817743
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2319.456435546180
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     4025952.143655768130
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.188344149593
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.885486383400
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     4025712.069825233426
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 685

 Acceptance ratio <level 1>        (%)  =  69.6698
 Acceptance ratio <levels 1-2>     (%)  =  30.6562
 Diffusion constant           (Bohr^2)  = 4.2274E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        3760.876265012746
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2429.172242623785
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2431.536055355669
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2433.899868087553
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        1375.248258982832
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         231.016677310118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.928842078325
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        1136.302739594389
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 686

 Acceptance ratio <level 1>        (%)  =  69.7945
 Acceptance ratio <levels 1-2>     (%)  =  30.7268
 Diffusion constant           (Bohr^2)  = 4.4074E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2459.091616973956
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2486.218021425469
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2513.344425876983
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.656475404201
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.933391356954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 687

 Acceptance ratio <level 1>        (%)  =  69.8642
 Acceptance ratio <levels 1-2>     (%)  =  30.8375
 Diffusion constant           (Bohr^2)  = 4.2465E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2480.141481473913
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2409.377225313118
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2338.612969152324
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.325191578668
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.903217048679
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 688

 Acceptance ratio <level 1>        (%)  =  69.7298
 Acceptance ratio <levels 1-2>     (%)  =  30.6310
 Diffusion constant           (Bohr^2)  = 4.0823E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2430.083246538770
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2770.381688115955
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3110.680129693139
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.331117361265
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.858415090327
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 689

 Acceptance ratio <level 1>        (%)  =  69.6782
 Acceptance ratio <levels 1-2>     (%)  =  30.5022
 Diffusion constant           (Bohr^2)  = 4.0214E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2461.249587177170
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2357.529710160718
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2253.809833144267
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.442597207787
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.791915080524
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 690

 Acceptance ratio <level 1>        (%)  =  69.7721
 Acceptance ratio <levels 1-2>     (%)  =  30.6529
 Diffusion constant           (Bohr^2)  = 4.3838E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2440.664208238983
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2609.849821756742
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2779.035435274502
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.640796524631
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.846757297307
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 691

 Acceptance ratio <level 1>        (%)  =  69.6838
 Acceptance ratio <levels 1-2>     (%)  =  30.7045
 Diffusion constant           (Bohr^2)  = 4.0937E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2659.505017493451
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2459.908304396658
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2674.699137789602
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2889.489971182547
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.140949690665
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.656107851782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.917022055837
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.567819783046
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 692

 Acceptance ratio <level 1>        (%)  =  69.7521
 Acceptance ratio <levels 1-2>     (%)  =  30.7775
 Diffusion constant           (Bohr^2)  = 4.0639E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2654.346660253123
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2456.100272733846
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2327.753582949483
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2199.406893165120
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         241.790624113147
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.974861791872
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.851602038242
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.964160283033
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 693

 Acceptance ratio <level 1>        (%)  =  69.6777
 Acceptance ratio <levels 1-2>     (%)  =  30.5650
 Diffusion constant           (Bohr^2)  = 4.2087E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2699.585890250304
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2499.181683685038
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2506.825743440760
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2514.469803196483
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.948443159138
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.004157380765
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.891212665178
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.053073113194
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 694

 Acceptance ratio <level 1>        (%)  =  69.7056
 Acceptance ratio <levels 1-2>     (%)  =  30.6785
 Diffusion constant           (Bohr^2)  = 4.2936E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2522.164644435723
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2413.092090875048
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2304.019537314372
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.746261970794
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.903174425520
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 695

 Acceptance ratio <level 1>        (%)  =  69.8284
 Acceptance ratio <levels 1-2>     (%)  =  30.5552
 Diffusion constant           (Bohr^2)  = 3.7991E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2485.857898244296
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2443.831919076732
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2401.805939909167
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.087437768183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.962334032786
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 696

 Acceptance ratio <level 1>        (%)  =  69.6429
 Acceptance ratio <levels 1-2>     (%)  =  30.7329
 Diffusion constant           (Bohr^2)  = 4.1326E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2483.952670726406
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2417.067005591283
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2350.181340456160
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.965739270133
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.982801966504
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 697

 Acceptance ratio <level 1>        (%)  =  69.6568
 Acceptance ratio <levels 1-2>     (%)  =  30.5929
 Diffusion constant           (Bohr^2)  = 4.0432E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2480.379259726096
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2331.325268512360
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2182.271277298624
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.310875313376
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.946676933653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 698

 Acceptance ratio <level 1>        (%)  =  69.6722
 Acceptance ratio <levels 1-2>     (%)  =  30.4497
 Diffusion constant           (Bohr^2)  = 3.8369E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2489.312009386167
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2562.696388335281
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2636.080767284395
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.238523127320
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.955580510183
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 699

 Acceptance ratio <level 1>        (%)  =  69.7214
 Acceptance ratio <levels 1-2>     (%)  =  30.4567
 Diffusion constant           (Bohr^2)  = 3.9637E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2453.074820848709
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2438.936309487203
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2424.797798125696
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.724655937185
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.016355958492
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 700

 Acceptance ratio <level 1>        (%)  =  69.6089
 Acceptance ratio <levels 1-2>     (%)  =  30.7217
 Diffusion constant           (Bohr^2)  = 4.3045E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2448.287562874204
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2470.845900462444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2493.404238050685
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.136323081095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.977305584920
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 701

 Acceptance ratio <level 1>        (%)  =  69.7652
 Acceptance ratio <levels 1-2>     (%)  =  30.6743
 Diffusion constant           (Bohr^2)  = 4.6535E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2459.651964803277
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2440.620930875580
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2421.589896947882
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.581230337960
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.913656180317
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 702

 Acceptance ratio <level 1>        (%)  =  69.7056
 Acceptance ratio <levels 1-2>     (%)  =  30.5199
 Diffusion constant           (Bohr^2)  = 4.5061E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2470.389851301581
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2494.620266519476
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2518.850681737372
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.107537244942
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.934712771883
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 703

 Acceptance ratio <level 1>        (%)  =  69.6740
 Acceptance ratio <levels 1-2>     (%)  =  30.6083
 Diffusion constant           (Bohr^2)  = 4.1835E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2225.810054475534
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2506.492385821746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2504.029277633007
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2501.566169444268
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        -237.138094752341
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.500270174484
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.891503007919
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        -478.529867934745
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 704

 Acceptance ratio <level 1>        (%)  =  69.7373
 Acceptance ratio <levels 1-2>     (%)  =  30.5780
 Diffusion constant           (Bohr^2)  = 4.0712E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2676.545204066222
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2477.795626558405
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2341.388352099746
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2204.981077641088
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         242.293814101688
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.282388254748
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.972631948223
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.038793898717
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 705

 Acceptance ratio <level 1>        (%)  =  69.6810
 Acceptance ratio <levels 1-2>     (%)  =  30.7059
 Diffusion constant           (Bohr^2)  = 4.0703E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2687.500400443174
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2488.453343170909
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2427.285689592126
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2366.118036013343
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         242.591293866136
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.003777931124
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.939746956276
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.647768978736
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 706

 Acceptance ratio <level 1>        (%)  =  69.7080
 Acceptance ratio <levels 1-2>     (%)  =  30.5153
 Diffusion constant           (Bohr^2)  = 4.4999E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      316648.681409585988
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2496.576094655537
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2543.319265359615
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2590.062436063692
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      314195.649551524315
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.140749449271
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.877411607426
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      313952.631390467635
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 707

 Acceptance ratio <level 1>        (%)  =  69.8772
 Acceptance ratio <levels 1-2>     (%)  =  30.4357
 Diffusion constant           (Bohr^2)  = 4.3938E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2692.477873381688
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2492.722485666488
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2328.118575269438
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2163.514664872388
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.299624309071
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.406437478897
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.904500081191
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.988686748983
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 708

 Acceptance ratio <level 1>        (%)  =  69.7038
 Acceptance ratio <levels 1-2>     (%)  =  30.3451
 Diffusion constant           (Bohr^2)  = 4.1779E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        4080.985369601065
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2472.419438931639
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2379.759951559836
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2287.100464188034
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        1652.110167263296
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.462442275354
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.942797891304
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        1410.704927096638
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 709

 Acceptance ratio <level 1>        (%)  =  69.7428
 Acceptance ratio <levels 1-2>     (%)  =  30.6622
 Diffusion constant           (Bohr^2)  = 4.2056E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2462.235577712000
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2472.518194714533
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2482.800811717066
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.043782450048
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.889100948686
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 710

 Acceptance ratio <level 1>        (%)  =  69.8535
 Acceptance ratio <levels 1-2>     (%)  =  30.7417
 Diffusion constant           (Bohr^2)  = 4.3687E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2462.736297753371
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2377.280281602696
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2291.824265452021
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         232.197185884529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.846678547730
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 711

 Acceptance ratio <level 1>        (%)  =  69.8210
 Acceptance ratio <levels 1-2>     (%)  =  30.7180
 Diffusion constant           (Bohr^2)  = 3.9909E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2493.361744229698
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2499.128747911745
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2504.895751593791
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.491455050095
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.896447677563
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 712

 Acceptance ratio <level 1>        (%)  =  69.7066
 Acceptance ratio <levels 1-2>     (%)  =  30.6110
 Diffusion constant           (Bohr^2)  = 4.1607E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2507.206317296874
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2484.830463506417
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2462.454609715960
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         237.040624850655
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.910103810314
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 713

 Acceptance ratio <level 1>        (%)  =  69.8879
 Acceptance ratio <levels 1-2>     (%)  =  30.6706
 Diffusion constant           (Bohr^2)  = 4.0163E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2523.701655862178
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2387.582607228398
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2251.463558594619
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.651026970085
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.891324986918
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 714

 Acceptance ratio <level 1>        (%)  =  69.7168
 Acceptance ratio <levels 1-2>     (%)  =  30.4557
 Diffusion constant           (Bohr^2)  = 4.5127E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     4739272.473283855245
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2531.646372020857
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2415.927132250104
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2300.207892479353
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     4736784.371148427017
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.861627310847
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.915210132517
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     4736539.594310983084
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 715

 Acceptance ratio <level 1>        (%)  =  69.5991
 Acceptance ratio <levels 1-2>     (%)  =  30.3557
 Diffusion constant           (Bohr^2)  = 4.2555E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2543.349306509100
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2385.028567653439
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2226.707828797779
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.987768640650
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.919936717188
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 716

 Acceptance ratio <level 1>        (%)  =  69.6815
 Acceptance ratio <levels 1-2>     (%)  =  30.5255
 Diffusion constant           (Bohr^2)  = 4.0900E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2494.162984853036
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2435.238545648098
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2376.314106443160
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.150851441062
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.852468739599
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 717

 Acceptance ratio <level 1>        (%)  =  69.5959
 Acceptance ratio <levels 1-2>     (%)  =  30.5966
 Diffusion constant           (Bohr^2)  = 3.8303E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2464.314933654384
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2672.774477047343
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2881.234020440301
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.840505401483
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.957146227126
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 718

 Acceptance ratio <level 1>        (%)  =  69.6591
 Acceptance ratio <levels 1-2>     (%)  =  30.5297
 Diffusion constant           (Bohr^2)  = 4.3592E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2466.923673715136
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2609.299693970982
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2751.675714226827
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.244297523965
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.950432178470
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 719

 Acceptance ratio <level 1>        (%)  =  69.5187
 Acceptance ratio <levels 1-2>     (%)  =  30.3706
 Diffusion constant           (Bohr^2)  = 4.2915E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2479.352439270818
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2509.818451768298
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2540.284464265777
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.572972289619
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.894723846363
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 720

 Acceptance ratio <level 1>        (%)  =  69.8307
 Acceptance ratio <levels 1-2>     (%)  =  30.5180
 Diffusion constant           (Bohr^2)  = 4.2663E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2482.381952551219
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2431.785609205891
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2381.189265860565
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.291553943842
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.887520021427
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 721

 Acceptance ratio <level 1>        (%)  =  69.7912
 Acceptance ratio <levels 1-2>     (%)  =  30.4455
 Diffusion constant           (Bohr^2)  = 4.1112E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2459.323723862647
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2437.034608506293
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2414.745493149938
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.892340699705
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.905141272573
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 722

 Acceptance ratio <level 1>        (%)  =  69.8214
 Acceptance ratio <levels 1-2>     (%)  =  30.5636
 Diffusion constant           (Bohr^2)  = 4.0793E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2438.160200981029
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2558.075285207753
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2677.990369434478
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.795974193282
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.928799549434
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 723

 Acceptance ratio <level 1>        (%)  =  69.8075
 Acceptance ratio <levels 1-2>     (%)  =  30.4915
 Diffusion constant           (Bohr^2)  = 4.1836E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       -5578.535922080805
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2483.961734895499
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2508.901151072598
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2533.840567249697
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       -8018.953420382437
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.240922755097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.938590040063
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       -8261.132933177591
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 724

 Acceptance ratio <level 1>        (%)  =  69.6898
 Acceptance ratio <levels 1-2>     (%)  =  30.5394
 Diffusion constant           (Bohr^2)  = 4.0408E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2479.065942098137
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2429.391561762542
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2379.717181426945
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.122927709000
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.969284058761
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 725

 Acceptance ratio <level 1>        (%)  =  69.7703
 Acceptance ratio <levels 1-2>     (%)  =  30.4102
 Diffusion constant           (Bohr^2)  = 4.1294E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      270768.553482412593
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2467.914028160534
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2382.350326099618
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2296.786624038703
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      268344.183690845908
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.827936243591
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.998257414895
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      268101.357497187448
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 726

 Acceptance ratio <level 1>        (%)  =  69.8000
 Acceptance ratio <levels 1-2>     (%)  =  30.5273
 Diffusion constant           (Bohr^2)  = 4.0259E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        4775.973090859856
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2503.126040993780
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2477.299283458325
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2451.472525922869
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        2316.391286459946
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.502907287880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.046743474440
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =        2072.841635697626
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 727

 Acceptance ratio <level 1>        (%)  =  69.8149
 Acceptance ratio <levels 1-2>     (%)  =  30.6752
 Diffusion constant           (Bohr^2)  = 4.5457E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2771.482586755051
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2506.479452166109
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2481.113845683119
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2455.748239200129
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         308.547371182812
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.992786635715
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.057206355097
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          66.497378192000
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 728

 Acceptance ratio <level 1>        (%)  =  69.6522
 Acceptance ratio <levels 1-2>     (%)  =  30.6352
 Diffusion constant           (Bohr^2)  = 4.1880E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2684.772248585047
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2483.760766316746
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2415.263864226886
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2346.766962137026
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.555718862173
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.239756709277
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.037031854656
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           2.278930298240
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 729

 Acceptance ratio <level 1>        (%)  =  69.6289
 Acceptance ratio <levels 1-2>     (%)  =  30.5092
 Diffusion constant           (Bohr^2)  = 4.1920E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2674.533854447789
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.712849772115
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2702.517263101478
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2930.321676430843
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.365241269544
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.422702200460
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.029345077290
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.913193991794
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 730

 Acceptance ratio <level 1>        (%)  =  69.6591
 Acceptance ratio <levels 1-2>     (%)  =  30.5566
 Diffusion constant           (Bohr^2)  = 3.8010E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2674.051552015448
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2474.893685274616
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2452.594711113681
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2430.295736952746
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         242.702103334703
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.566289020776
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.041910157772
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.093904156155
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 731

 Acceptance ratio <level 1>        (%)  =  69.7833
 Acceptance ratio <levels 1-2>     (%)  =  30.5418
 Diffusion constant           (Bohr^2)  = 4.0641E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2697.591412823335
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2498.640092796415
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2499.670425847311
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2500.700758898205
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         242.495556620790
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.391957575665
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.059517017096
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.044082028029
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 732

 Acceptance ratio <level 1>        (%)  =  69.6433
 Acceptance ratio <levels 1-2>     (%)  =  30.5650
 Diffusion constant           (Bohr^2)  = 4.0812E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2697.154377657866
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2497.062995558200
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2576.660418086524
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2656.257840614849
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.635618693536
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.583731014950
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.005397432274
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.046490246312
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 733

 Acceptance ratio <level 1>        (%)  =  69.7777
 Acceptance ratio <levels 1-2>     (%)  =  30.4757
 Diffusion constant           (Bohr^2)  = 4.2082E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2670.122834670322
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2470.949812710195
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2445.224603689887
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2419.499394669579
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         242.717258553997
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.667647347899
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.946068964782
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.103542241316
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 734

 Acceptance ratio <level 1>        (%)  =  69.8052
 Acceptance ratio <levels 1-2>     (%)  =  30.5311
 Diffusion constant           (Bohr^2)  = 4.2403E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2673.074077382991
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.277552250820
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2464.799965793897
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2456.322379336975
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.340761726042
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.412195162653
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.919270725407
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.009295837982
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 735

 Acceptance ratio <level 1>        (%)  =  69.7280
 Acceptance ratio <levels 1-2>     (%)  =  30.4688
 Diffusion constant           (Bohr^2)  = 3.6545E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2689.403336502523
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2488.932094378156
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2563.181044625755
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2637.429994873356
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.015478718239
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.096969286417
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.936187407101
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.982322024721
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 736

 Acceptance ratio <level 1>        (%)  =  69.7363
 Acceptance ratio <levels 1-2>     (%)  =  30.6227
 Diffusion constant           (Bohr^2)  = 4.2614E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2698.959988171402
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2499.411947988572
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2660.824308552751
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2822.236669116928
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.092276776701
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.959222840869
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.017656139720
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.115397796113
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 737

 Acceptance ratio <level 1>        (%)  =  69.6466
 Acceptance ratio <levels 1-2>     (%)  =  30.4818
 Diffusion constant           (Bohr^2)  = 4.1391E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2734.364193075152
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2533.700351854417
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2444.126024449340
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2354.551697044264
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.208077814606
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.129928379007
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.025918042148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.052231393452
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 738

 Acceptance ratio <level 1>        (%)  =  69.8205
 Acceptance ratio <levels 1-2>     (%)  =  30.5683
 Diffusion constant           (Bohr^2)  = 4.4233E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2706.746855010583
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2506.356426810505
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2396.044702406570
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2285.732978002635
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.934664793949
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.432395014289
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.944228622778
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.558041156883
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 739

 Acceptance ratio <level 1>        (%)  =  69.6610
 Acceptance ratio <levels 1-2>     (%)  =  30.5850
 Diffusion constant           (Bohr^2)  = 3.8590E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2705.176585937157
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2503.747594832812
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2398.156426682189
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2292.565258531567
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.973227698216
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.920680699702
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.959692906051
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.092854092463
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 740

 Acceptance ratio <level 1>        (%)  =  69.7521
 Acceptance ratio <levels 1-2>     (%)  =  30.4957
 Diffusion constant           (Bohr^2)  = 4.1234E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2670.515212842973
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2470.892237288248
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2402.793524687669
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2334.694812087090
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.167212148596
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.213168685018
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.000385331496
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.953658132081
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 741

 Acceptance ratio <level 1>        (%)  =  69.5364
 Acceptance ratio <levels 1-2>     (%)  =  30.5083
 Diffusion constant           (Bohr^2)  = 4.4593E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2698.422809358325
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2498.391581488045
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2903.319822172720
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3308.248062857398
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.575464464151
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.333927316391
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.947596119361
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.293941028399
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 742

 Acceptance ratio <level 1>        (%)  =  69.6201
 Acceptance ratio <levels 1-2>     (%)  =  30.4562
 Diffusion constant           (Bohr^2)  = 3.8923E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       15430.920734894180
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2497.325244234373
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2565.135695157440
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2632.946146080506
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       12977.139727253680
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.862397032367
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.991817072575
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       12734.285513148739
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 743

 Acceptance ratio <level 1>        (%)  =  69.6694
 Acceptance ratio <levels 1-2>     (%)  =  30.4720
 Diffusion constant           (Bohr^2)  = 4.2007E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =      -72263.312987895944
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2516.707954572797
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2474.324984890685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2431.942015208573
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =      -74736.476705874898
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.762810659344
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.980906735692
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =      -74979.220423269930
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 744

 Acceptance ratio <level 1>        (%)  =  69.7340
 Acceptance ratio <levels 1-2>     (%)  =  30.3883
 Diffusion constant           (Bohr^2)  = 3.9659E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2460.287538149626
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2359.974214868465
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2259.660891587305
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.211751591729
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.975047442491
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 745

 Acceptance ratio <level 1>        (%)  =  69.6866
 Acceptance ratio <levels 1-2>     (%)  =  30.6017
 Diffusion constant           (Bohr^2)  = 4.1183E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2488.001244097088
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2361.522309811273
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2235.043375525459
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.044652774368
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.897912647533
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 746

 Acceptance ratio <level 1>        (%)  =  69.9033
 Acceptance ratio <levels 1-2>     (%)  =  30.5264
 Diffusion constant           (Bohr^2)  = 4.3844E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     5379348.396367488429
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2465.053269260427
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2447.119899916570
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2429.186530572714
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     5376926.887334821746
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.075390904034
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.990232322799
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     5376684.821711593308
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 747

 Acceptance ratio <level 1>        (%)  =  69.8358
 Acceptance ratio <levels 1-2>     (%)  =  30.6436
 Diffusion constant           (Bohr^2)  = 4.3556E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       15340.208678532810
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2497.783732615357
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2447.012153174446
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2396.240573733536
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       12885.969182511319
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.672091507189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.024244785321
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       12642.272846218810
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 748

 Acceptance ratio <level 1>        (%)  =  69.6749
 Acceptance ratio <levels 1-2>     (%)  =  30.4497
 Diffusion constant           (Bohr^2)  = 3.9929E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2714.379610097763
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2493.381122685841
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2415.676931480412
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2337.972740274984
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         264.542724005793
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.646091107173
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.053708498239
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =          20.842924400381
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 749

 Acceptance ratio <level 1>        (%)  =  69.7628
 Acceptance ratio <levels 1-2>     (%)  =  30.6380
 Diffusion constant           (Bohr^2)  = 4.1239E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2651.207532185112
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2450.137105996188
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2468.810147402997
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2487.483188809807
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.614662782795
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.417389688793
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.124809404413
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.072463689589
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 750

 Acceptance ratio <level 1>        (%)  =  69.8461
 Acceptance ratio <levels 1-2>     (%)  =  30.5190
 Diffusion constant           (Bohr^2)  = 3.7331E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    28450245.834819097072
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2473.779433097777
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2722.127279375291
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2970.475125652804
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    28447815.599622584879
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.758073155525
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.124341815193
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    28447572.717207618058
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 751

 Acceptance ratio <level 1>        (%)  =  69.8372
 Acceptance ratio <levels 1-2>     (%)  =  30.4436
 Diffusion constant           (Bohr^2)  = 4.1649E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2709.616106795243
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2508.485056726598
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2480.832599085720
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2453.180141444842
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.675286662517
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.693743050430
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.999363580994
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.982180031093
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 752

 Acceptance ratio <level 1>        (%)  =  69.7038
 Acceptance ratio <levels 1-2>     (%)  =  30.5678
 Diffusion constant           (Bohr^2)  = 4.0648E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2679.412876107110
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2478.121745587296
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2392.044077668103
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2305.966409748910
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.835367113685
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.746450729722
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.028232455530
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.060683928433
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 753

 Acceptance ratio <level 1>        (%)  =  69.6326
 Acceptance ratio <levels 1-2>     (%)  =  30.4432
 Diffusion constant           (Bohr^2)  = 4.2853E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2718.895495435863
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2518.129618096672
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2448.313777447400
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2378.497936798127
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.310113933061
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.305739720099
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.058333455529
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.946040757433
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 754

 Acceptance ratio <level 1>        (%)  =  69.5815
 Acceptance ratio <levels 1-2>     (%)  =  30.3971
 Diffusion constant           (Bohr^2)  = 4.1296E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2500.131556356377
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2509.564143570945
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2518.996730785515
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.775838641880
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.072583943186
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 755

 Acceptance ratio <level 1>        (%)  =  69.6456
 Acceptance ratio <levels 1-2>     (%)  =  30.5036
 Diffusion constant           (Bohr^2)  = 4.4595E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2479.405811432382
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2418.781975415942
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2358.158139399502
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.489596565541
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.055672591551
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 756

 Acceptance ratio <level 1>        (%)  =  69.7354
 Acceptance ratio <levels 1-2>     (%)  =  30.4478
 Diffusion constant           (Bohr^2)  = 4.3266E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2494.049673485830
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2312.386087744917
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2130.722502004005
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.422200031118
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.038438646148
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 757

 Acceptance ratio <level 1>        (%)  =  69.6387
 Acceptance ratio <levels 1-2>     (%)  =  30.5362
 Diffusion constant           (Bohr^2)  = 4.2831E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2494.659464753996
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2411.973572044264
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2329.287679334531
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.954710311674
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.940376764106
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 758

 Acceptance ratio <level 1>        (%)  =  69.7926
 Acceptance ratio <levels 1-2>     (%)  =  30.6469
 Diffusion constant           (Bohr^2)  = 4.4405E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2497.286408587064
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2549.631646631042
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2601.976884675020
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.020505851770
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.014592550870
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 759

 Acceptance ratio <level 1>        (%)  =  69.6759
 Acceptance ratio <levels 1-2>     (%)  =  30.4953
 Diffusion constant           (Bohr^2)  = 4.5839E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2521.255652992207
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2512.059808042685
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2502.863963093164
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.841357597718
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.949913317288
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 760

 Acceptance ratio <level 1>        (%)  =  69.5866
 Acceptance ratio <levels 1-2>     (%)  =  30.4288
 Diffusion constant           (Bohr^2)  = 4.2718E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2506.480055805869
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2428.818373360678
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2351.156690915486
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.852635867654
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           7.999801551127
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 761

 Acceptance ratio <level 1>        (%)  =  69.6587
 Acceptance ratio <levels 1-2>     (%)  =  30.4246
 Diffusion constant           (Bohr^2)  = 4.0525E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2506.539572202595
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2436.259584681458
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2365.979597160320
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.637759872004
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.031003907563
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 762

 Acceptance ratio <level 1>        (%)  =  69.6563
 Acceptance ratio <levels 1-2>     (%)  =  30.4548
 Diffusion constant           (Bohr^2)  = 4.0888E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2482.042827163199
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2401.097417844636
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2320.152008526074
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.014720843077
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.085903893742
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 763

 Acceptance ratio <level 1>        (%)  =  69.7368
 Acceptance ratio <levels 1-2>     (%)  =  30.5711
 Diffusion constant           (Bohr^2)  = 3.7383E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2491.028021306199
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2501.523746551737
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2512.019471797276
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.178446690462
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.116611367747
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 764

 Acceptance ratio <level 1>        (%)  =  69.7456
 Acceptance ratio <levels 1-2>     (%)  =  30.4106
 Diffusion constant           (Bohr^2)  = 4.3453E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2459.349135581508
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2470.934654895151
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2482.520174208794
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.364085212810
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.075872454263
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 765

 Acceptance ratio <level 1>        (%)  =  69.8916
 Acceptance ratio <levels 1-2>     (%)  =  30.3957
 Diffusion constant           (Bohr^2)  = 3.9904E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2494.516672187417
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2530.721005043853
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2566.925337900289
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         237.320711869163
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.095315647019
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 766

 Acceptance ratio <level 1>        (%)  =  69.6168
 Acceptance ratio <levels 1-2>     (%)  =  30.4627
 Diffusion constant           (Bohr^2)  = 4.3433E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2484.847164519448
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2498.007365096944
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2511.167565674440
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.989821898222
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.091238603781
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 767

 Acceptance ratio <level 1>        (%)  =  69.6922
 Acceptance ratio <levels 1-2>     (%)  =  30.4255
 Diffusion constant           (Bohr^2)  = 4.5171E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -351108.783065877389
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2528.183055468359
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2412.972966804112
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2297.762878139864
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -353593.421884751879
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.697631240597
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.088008234335
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -353837.207524226804
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 768

 Acceptance ratio <level 1>        (%)  =  69.7154
 Acceptance ratio <levels 1-2>     (%)  =  30.4511
 Diffusion constant           (Bohr^2)  = 4.2110E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        1584.259379534063
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2486.684527223822
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        3260.231679848363
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        4033.778832472901
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =        -858.880911095888
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.278425724436
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.122220686337
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       -1102.281557506662
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 769

 Acceptance ratio <level 1>        (%)  =  69.5252
 Acceptance ratio <levels 1-2>     (%)  =  30.2246
 Diffusion constant           (Bohr^2)  = 4.4569E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2501.510200897555
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2518.178497946489
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2534.846794995423
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.600636841045
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.072734319424
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 770

 Acceptance ratio <level 1>        (%)  =  69.6996
 Acceptance ratio <levels 1-2>     (%)  =  30.3511
 Diffusion constant           (Bohr^2)  = 4.2144E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2476.644990980547
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2326.745598808744
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2176.846206636940
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         233.396697258724
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.022549702212
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 771

 Acceptance ratio <level 1>        (%)  =  69.7103
 Acceptance ratio <levels 1-2>     (%)  =  30.4097
 Diffusion constant           (Bohr^2)  = 4.5047E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2455.018259650722
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2550.500265618006
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2645.982271585289
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.257226237374
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.090280622577
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 772

 Acceptance ratio <level 1>        (%)  =  69.6801
 Acceptance ratio <levels 1-2>     (%)  =  30.4590
 Diffusion constant           (Bohr^2)  = 4.0650E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2490.522522076270
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2508.999103757668
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2527.475685439065
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.570101474362
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.070347453954
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 773

 Acceptance ratio <level 1>        (%)  =  69.4685
 Acceptance ratio <levels 1-2>     (%)  =  30.4520
 Diffusion constant           (Bohr^2)  = 4.3545E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2493.635396369221
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2757.477002594575
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        3021.318608819928
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.154721323827
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.105380192083
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 774

 Acceptance ratio <level 1>        (%)  =  69.4885
 Acceptance ratio <levels 1-2>     (%)  =  30.3153
 Diffusion constant           (Bohr^2)  = 3.8810E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2715.658180565340
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2513.740655048753
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2390.071097156579
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2266.401539264405
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         245.461762110458
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.301679759819
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.125647405103
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.034434945536
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 775

 Acceptance ratio <level 1>        (%)  =  69.4280
 Acceptance ratio <levels 1-2>     (%)  =  30.1925
 Diffusion constant           (Bohr^2)  = 4.1662E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =     -102213.967825058411
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2539.831180743240
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2655.780688870081
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2771.730196996923
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =     -104710.254769207822
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         237.680260495741
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.065763804283
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =     -104956.000793507832
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 776

 Acceptance ratio <level 1>        (%)  =  69.5429
 Acceptance ratio <levels 1-2>     (%)  =  30.1581
 Diffusion constant           (Bohr^2)  = 3.7670E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       85052.002464175690
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2517.645344921171
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2389.099016121491
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2260.552687321812
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       82577.901355848342
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.208926847301
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.107984496506
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       82334.584444504580
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2699


 =========================================================================
 In block : 777

 Acceptance ratio <level 1>        (%)  =  69.6191
 Acceptance ratio <levels 1-2>     (%)  =  30.5097
 Diffusion constant           (Bohr^2)  = 4.0512E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2709.506421960458
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2508.266274233387
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2361.536495848698
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2214.806717464009
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.784384320942
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.767624772811
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.133160533008
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.883599015123
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 778

 Acceptance ratio <level 1>        (%)  =  69.6182
 Acceptance ratio <levels 1-2>     (%)  =  30.4729
 Diffusion constant           (Bohr^2)  = 4.2029E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2694.336290812598
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2492.669846856134
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2485.284515736612
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2477.899184617091
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         245.210680550335
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.365918094149
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.055770493773
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.788991962413
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 779

 Acceptance ratio <level 1>        (%)  =  69.6605
 Acceptance ratio <levels 1-2>     (%)  =  30.3344
 Diffusion constant           (Bohr^2)  = 3.8075E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2693.532142215634
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2493.104747511627
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2420.692826964276
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2348.280906416927
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.971631297878
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.818360856264
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.073394875442
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.079875566171
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 780

 Acceptance ratio <level 1>        (%)  =  69.7875
 Acceptance ratio <levels 1-2>     (%)  =  30.2641
 Diffusion constant           (Bohr^2)  = 4.2685E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2681.731952450859
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2481.427876262896
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2518.852966258961
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2556.278056255024
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         243.848312781833
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         234.696717399015
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.114483147784
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           1.037112235034
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 781

 Acceptance ratio <level 1>        (%)  =  69.8535
 Acceptance ratio <levels 1-2>     (%)  =  30.6017
 Diffusion constant           (Bohr^2)  = 4.3621E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =        2699.737997910070
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2498.488794438500
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2413.955996025838
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2329.423197613177
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =         244.793440065441
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.687802294708
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.146695843390
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =           0.958941927343
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2799


 =========================================================================
 In block : 782

 Acceptance ratio <level 1>        (%)  =  69.9047
 Acceptance ratio <levels 1-2>     (%)  =  30.4627
 Diffusion constant           (Bohr^2)  = 4.1223E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =       15388.425883489706
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2493.084965017653
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2561.862986336427
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2630.641007655200
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =       12938.885155065924
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         235.588764112043
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.074126876356
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =       12695.222264077529
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 783

 Acceptance ratio <level 1>        (%)  =  69.9233
 Acceptance ratio <levels 1-2>     (%)  =  30.5241
 Diffusion constant           (Bohr^2)  = 3.9241E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2508.043353965044
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2388.367744184449
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2268.692134403854
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.506121869648
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.088360763758
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2800


 =========================================================================
 In block : 784

 Acceptance ratio <level 1>        (%)  =  69.6196
 Acceptance ratio <levels 1-2>     (%)  =  30.2576
 Diffusion constant           (Bohr^2)  = 3.8858E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2547.418941889532
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =        2471.961866034968
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =        2396.504790180403
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =    *********************
  Standard error                        +/-           0.000000000000

  Ewald e-e interaction              (au) =         236.928357617189
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (local)      (au) =           8.065845982461
  Standard error                        +/-           0.000000000000

  Ewald e-i interaction (non-local)  (au) =    *********************
  Standard error                        +/-           0.000000000000

  Constant energy contributions      (au) =         -43.544236593871

  Var. of local energy per sim. cell (au) =           0.000000000000
  Standard error                        +/-           0.000000000000


 Time taken in block    : : :        0.2700


 =========================================================================
 In block : 785

 Acceptance ratio <level 1>        (%)  =  69.6382
 Acceptance ratio <levels 1-2>     (%)  =  30.5850
 Diffusion constant           (Bohr^2)  = 3.8668E-05
 Correlation time              (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency               (au^-2 s^-1)  = Infinity

  Block average energies (au per primitive cell)

  Total energy                       (au) =    *********************
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =        2524.423323470562
  Standard error                        +/-           0.000000000000
